<?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">2023-12-21T19:27:44.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        y3="4.2200"
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                        zFract="0.18991"/>
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                        id="a2"
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                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a3"
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                        y3="6.3300"
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                        id="a28"
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                        z3="2.109789"
                        zFract="0.09495"/>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a41" order="S"/>
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                  <bond atomRefs2="a36 a48" order="S"/>
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                  <bond atomRefs2="a38 a44" order="S"/>
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                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
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                  <bond atomRefs2="a40 a79" order="S"/>
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                  <bond atomRefs2="a40 a74" order="S"/>
                  <bond atomRefs2="a40 a72" 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>
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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
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                           xFract="0.5000"
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                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a4"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
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                           z3="2.10979"
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                           id="a7"
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                           y3="4.2200"
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                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a8"
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                           xFract="0.2500"
                           y3="2.1100"
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                           z3="6.32959"
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                           id="a9"
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                           x3="0.0000"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
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                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           id="a18"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           id="a19"
                           x3="0.0000"
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                           z3="4.2198"
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
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                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
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                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.32762"
                           xFract="0.74971801"
                           y3="4.21493"
                           yFract="0.49939929"
                           z3="4.20915"
                           zFract="0.18943069"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32236"
                           xFract="0.74909479"
                           y3="4.21774"
                           yFract="0.49973223"
                           z3="8.42732"
                           zFract="0.37926733"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21987"
                           xFract="0.4999846"
                           y3="6.33235"
                           yFract="0.75027844"
                           z3="8.41837"
                           zFract="0.37886454"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11119"
                           xFract="0.250141"
                           y3="4.22444"
                           yFract="0.50052607"
                           z3="4.20885"
                           zFract="0.18941719"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11953"
                           xFract="0.25112915"
                           y3="2.11542"
                           yFract="0.25064218"
                           z3="6.32944"
                           zFract="0.28485329"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00007"
                           xFract="-0.00000829"
                           y3="6.33402"
                           yFract="0.7504763"
                           z3="8.4202"
                           zFract="0.37894689"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11727"
                           xFract="0.25086137"
                           y3="4.22456"
                           yFract="0.50054028"
                           z3="8.42163"
                           zFract="0.37901125"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00232"
                           xFract="-0.00027488"
                           y3="2.11255"
                           yFract="0.25030213"
                           z3="4.21325"
                           zFract="0.18961521"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.00812"
                           xFract="-0.00096209"
                           y3="-0.00075"
                           yFract="-0.00008886"
                           z3="6.34163"
                           zFract="0.28540189"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21509"
                           xFract="0.49941825"
                           y3="6.31991"
                           yFract="0.7488045"
                           z3="4.2193"
                           zFract="0.18988749"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0050"
                           xFract="0.00059242"
                           y3="6.32765"
                           yFract="0.74972156"
                           z3="4.2231"
                           zFract="0.19005851"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22794"
                           xFract="0.50094076"
                           y3="0.00884"
                           yFract="0.00104739"
                           z3="6.34663"
                           zFract="0.28562691"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11244"
                           xFract="0.2502891"
                           y3="6.32588"
                           yFract="0.74951185"
                           z3="6.34041"
                           zFract="0.28534698"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32537"
                           xFract="0.74945142"
                           y3="0.00207"
                           yFract="0.00024526"
                           z3="8.48086"
                           zFract="0.38167687"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22201"
                           xFract="0.50023815"
                           y3="4.21465"
                           yFract="0.49936611"
                           z3="6.34055"
                           zFract="0.28535329"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32128"
                           xFract="0.74896682"
                           y3="2.11092"
                           yFract="0.250109"
                           z3="6.33822"
                           zFract="0.28524842"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.22744"
                           xFract="0.50088152"
                           y3="2.10932"
                           yFract="0.24991943"
                           z3="8.47659"
                           zFract="0.3814847"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01224"
                           xFract="-0.00145024"
                           y3="2.10486"
                           yFract="0.249391"
                           z3="8.44561"
                           zFract="0.38009046"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3316"
                           xFract="0.75018957"
                           y3="0.00424"
                           yFract="0.00050237"
                           z3="4.22068"
                           zFract="0.18994959"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00349"
                           xFract="-0.00041351"
                           y3="4.22174"
                           yFract="0.50020616"
                           z3="6.33016"
                           zFract="0.28488569"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22325"
                           xFract="0.50038507"
                           y3="2.1154"
                           yFract="0.25063981"
                           z3="4.2234"
                           zFract="0.19007201"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11496"
                           xFract="0.25058768"
                           y3="-0.00437"
                           yFract="-0.00051777"
                           z3="8.45192"
                           zFract="0.38037444"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10852"
                           xFract="0.24982464"
                           y3="-0.00225"
                           yFract="-0.00026659"
                           z3="4.22047"
                           zFract="0.18994014"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32705"
                           xFract="0.74965047"
                           y3="6.33063"
                           yFract="0.75007464"
                           z3="6.34092"
                           zFract="0.28536994"/>
                     <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="0.03458"
                           xFract="0.00409716"
                           y3="2.08973"
                           yFract="0.24759834"
                           z3="6.30566"
                           zFract="0.28378308"/>
                     <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="2.10961"
                           xFract="0.24995379"
                           y3="0.03204"
                           yFract="0.00379621"
                           z3="6.32243"
                           zFract="0.2845378"/>
                     <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="0.00752"
                           xFract="0.000891"
                           y3="-0.00055"
                           yFract="-0.00006517"
                           z3="4.23944"
                           zFract="0.19079388"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00447"
                           xFract="-0.00052962"
                           y3="-0.01239"
                           yFract="-0.00146801"
                           z3="8.44442"
                           zFract="0.3800369"/>
                     <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="0.24778673"
                           y3="2.12348"
                           yFract="0.25159716"
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                           zFract="0.19155851"/>
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                           xFract="0.25032346"
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                           yFract="0.25105924"
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                           zFract="0.37943609"/>
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
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                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
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                     <bond atomRefs2="a38 a57" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <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="6.3270"
                           xFract="0.74964455"
                           y3="4.21362"
                           yFract="0.49924408"
                           z3="4.20639"
                           zFract="0.18930648"/>
                     <atom elementType="Ni"
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                           x3="6.32038"
                           xFract="0.74886019"
                           y3="4.21715"
                           yFract="0.49966232"
                           z3="8.42413"
                           zFract="0.37912376"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21984"
                           xFract="0.49998104"
                           y3="6.33297"
                           yFract="0.7503519"
                           z3="8.41285"
                           zFract="0.37861611"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11149"
                           xFract="0.25017654"
                           y3="4.2256"
                           yFract="0.50066351"
                           z3="4.20601"
                           zFract="0.18928938"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1220"
                           xFract="0.2514218"
                           y3="2.11683"
                           yFract="0.25080924"
                           z3="6.3294"
                           zFract="0.28485149"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00009"
                           xFract="-0.00001066"
                           y3="6.33507"
                           yFract="0.75060071"
                           z3="8.41515"
                           zFract="0.37871962"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11915"
                           xFract="0.25108412"
                           y3="4.22575"
                           yFract="0.50068128"
                           z3="8.41696"
                           zFract="0.37880108"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00293"
                           xFract="-0.00034716"
                           y3="2.11321"
                           yFract="0.25038033"
                           z3="4.21154"
                           zFract="0.18953825"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.01023"
                           xFract="-0.00121209"
                           y3="-0.00095"
                           yFract="-0.00011256"
                           z3="6.34476"
                           zFract="0.28554275"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21381"
                           xFract="0.49926659"
                           y3="6.31729"
                           yFract="0.74849408"
                           z3="4.21917"
                           zFract="0.18988164"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0063"
                           xFract="0.00074645"
                           y3="6.32704"
                           yFract="0.74964929"
                           z3="4.22395"
                           zFract="0.19009676"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2300"
                           xFract="0.50118483"
                           y3="0.01113"
                           yFract="0.00131872"
                           z3="6.35105"
                           zFract="0.28582583"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11307"
                           xFract="0.25036374"
                           y3="6.32481"
                           yFract="0.74938507"
                           z3="6.34322"
                           zFract="0.28547345"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32417"
                           xFract="0.74930924"
                           y3="0.0026"
                           yFract="0.00030806"
                           z3="8.49158"
                           zFract="0.38215932"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22253"
                           xFract="0.50029976"
                           y3="4.21326"
                           yFract="0.49920142"
                           z3="6.3434"
                           zFract="0.28548155"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31902"
                           xFract="0.74869905"
                           y3="2.11116"
                           yFract="0.25013744"
                           z3="6.34046"
                           zFract="0.28534923"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.22938"
                           xFract="0.50111137"
                           y3="2.10914"
                           yFract="0.2498981"
                           z3="8.4862"
                           zFract="0.38191719"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01542"
                           xFract="-0.00182701"
                           y3="2.10352"
                           yFract="0.24923223"
                           z3="8.44718"
                           zFract="0.38016112"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33202"
                           xFract="0.75023934"
                           y3="0.00534"
                           yFract="0.0006327"
                           z3="4.22091"
                           zFract="0.18995995"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.0044"
                           xFract="-0.00052133"
                           y3="4.22219"
                           yFract="0.50025948"
                           z3="6.3303"
                           zFract="0.28489199"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22409"
                           xFract="0.5004846"
                           y3="2.11681"
                           yFract="0.25080687"
                           z3="4.22434"
                           zFract="0.19011431"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11624"
                           xFract="0.25073934"
                           y3="-0.00551"
                           yFract="-0.00065284"
                           z3="8.45512"
                           zFract="0.38051845"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10814"
                           xFract="0.24977962"
                           y3="-0.00283"
                           yFract="-0.00033531"
                           z3="4.22064"
                           zFract="0.18994779"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32629"
                           xFract="0.74956043"
                           y3="6.33079"
                           yFract="0.7500936"
                           z3="6.34386"
                           zFract="0.28550225"/>
                     <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="0.04357"
                           xFract="0.00516232"
                           y3="2.08446"
                           yFract="0.24697393"
                           z3="6.29945"
                           zFract="0.2835036"/>
                     <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="2.10951"
                           xFract="0.24994194"
                           y3="0.04037"
                           yFract="0.00478318"
                           z3="6.32058"
                           zFract="0.28445455"/>
                     <atom elementType="O"
                           id="a45"
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                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a41" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
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                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.32328"
                           xFract="0.74920379"
                           y3="4.20572"
                           yFract="0.49830806"
                           z3="4.18979"
                           zFract="0.18855941"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.30848"
                           xFract="0.74745024"
                           y3="4.21363"
                           yFract="0.49924526"
                           z3="8.40499"
                           zFract="0.37826238"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21964"
                           xFract="0.49995735"
                           y3="6.33664"
                           yFract="0.75078673"
                           z3="8.37977"
                           zFract="0.37712736"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11334"
                           xFract="0.25039573"
                           y3="4.23253"
                           yFract="0.5014846"
                           z3="4.18895"
                           zFract="0.1885216"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13685"
                           xFract="0.25318128"
                           y3="2.12528"
                           yFract="0.25181043"
                           z3="6.32917"
                           zFract="0.28484113"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00021"
                           xFract="-0.00002488"
                           y3="6.34133"
                           yFract="0.75134242"
                           z3="8.38491"
                           zFract="0.37735869"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13048"
                           xFract="0.25242654"
                           y3="4.23286"
                           yFract="0.5015237"
                           z3="8.38896"
                           zFract="0.37754095"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00655"
                           xFract="-0.00077607"
                           y3="2.11719"
                           yFract="0.2508519"
                           z3="4.20133"
                           zFract="0.18907876"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.02288"
                           xFract="-0.0027109"
                           y3="-0.00213"
                           yFract="-0.00025237"
                           z3="6.36354"
                           zFract="0.28638794"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20615"
                           xFract="0.498359"
                           y3="6.30158"
                           yFract="0.7466327"
                           z3="4.21839"
                           zFract="0.18984653"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01409"
                           xFract="0.00166943"
                           y3="6.32337"
                           yFract="0.74921445"
                           z3="4.22909"
                           zFract="0.19032808"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24237"
                           xFract="0.50265047"
                           y3="0.02491"
                           yFract="0.00295142"
                           z3="6.37761"
                           zFract="0.28702115"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11688"
                           xFract="0.25081517"
                           y3="6.31839"
                           yFract="0.74862441"
                           z3="6.36009"
                           zFract="0.28623267"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31696"
                           xFract="0.74845498"
                           y3="0.00582"
                           yFract="0.00068957"
                           z3="8.55588"
                           zFract="0.38505311"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22566"
                           xFract="0.50067062"
                           y3="4.20491"
                           yFract="0.49821209"
                           z3="6.36049"
                           zFract="0.28625068"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30543"
                           xFract="0.74708886"
                           y3="2.11259"
                           yFract="0.25030687"
                           z3="6.35391"
                           zFract="0.28595455"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.24098"
                           xFract="0.50248578"
                           y3="2.10808"
                           yFract="0.24977251"
                           z3="8.54385"
                           zFract="0.3845117"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03449"
                           xFract="-0.00408649"
                           y3="2.09551"
                           yFract="0.24828318"
                           z3="8.45655"
                           zFract="0.38058281"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33451"
                           xFract="0.75053436"
                           y3="0.01195"
                           yFract="0.00141588"
                           z3="4.22227"
                           zFract="0.19002115"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00984"
                           xFract="-0.00116588"
                           y3="4.22489"
                           yFract="0.50057938"
                           z3="6.33119"
                           zFract="0.28493204"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22915"
                           xFract="0.50108412"
                           y3="2.12523"
                           yFract="0.2518045"
                           z3="4.22995"
                           zFract="0.19036679"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12397"
                           xFract="0.25165521"
                           y3="-0.01232"
                           yFract="-0.00145972"
                           z3="8.47432"
                           zFract="0.38138254"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10583"
                           xFract="0.24950592"
                           y3="-0.00633"
                           yFract="-0.00075"
                           z3="4.22167"
                           zFract="0.18999415"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3217"
                           xFract="0.74901659"
                           y3="6.33178"
                           yFract="0.7502109"
                           z3="6.36152"
                           zFract="0.28629703"/>
                     <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="0.09747"
                           xFract="0.01154858"
                           y3="2.05287"
                           yFract="0.24323104"
                           z3="6.26216"
                           zFract="0.28182538"/>
                     <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="2.10889"
                           xFract="0.24986848"
                           y3="0.09031"
                           yFract="0.01070024"
                           z3="6.30942"
                           zFract="0.2839523"/>
                     <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="0.02119"
                           xFract="0.00251066"
                           y3="-0.00154"
                           yFract="-0.00018246"
                           z3="4.27515"
                           zFract="0.19240099"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0126"
                           xFract="-0.00149289"
                           y3="-0.03492"
                           yFract="-0.00413744"
                           z3="8.4532"
                           zFract="0.38043204"/>
                     <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="2.05734"
                           xFract="0.24376066"
                           y3="2.14799"
                           yFract="0.25450118"
                           z3="4.32304"
                           zFract="0.19455626"/>
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                           x3="2.11768"
                           xFract="0.25090995"
                           y3="2.1352"
                           yFract="0.25298578"
                           z3="8.41556"
                           zFract="0.37873807"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.48775355"
                           y3="2.07313"
                           yFract="0.24563152"
                           z3="6.22115"
                           zFract="0.27997975"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.75009479"
                           y3="0.01492"
                           yFract="0.00176777"
                           z3="6.20783"
                           zFract="0.27938029"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.49748341"
                           y3="-0.06107"
                           yFract="-0.00723578"
                           z3="4.21355"
                           zFract="0.18962871"/>
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                           xFract="0.50173697"
                           y3="-0.04248"
                           yFract="-0.00503318"
                           z3="8.44045"
                           zFract="0.37985824"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.38065"
                           xFract="0.75600118"
                           y3="2.16589"
                           yFract="0.25662204"
                           z3="4.2190"
                           zFract="0.18987399"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32772"
                           xFract="0.74972986"
                           y3="2.1459"
                           yFract="0.25425355"
                           z3="8.45862"
                           zFract="0.38067597"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.32573"
                           xFract="0.74949408"
                           y3="4.21379"
                           yFract="0.49926422"
                           z3="4.18776"
                           zFract="0.18846805"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31357"
                           xFract="0.74805332"
                           y3="4.22262"
                           yFract="0.50031043"
                           z3="8.41789"
                           zFract="0.37884293"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21589"
                           xFract="0.49951303"
                           y3="6.33047"
                           yFract="0.75005569"
                           z3="8.38629"
                           zFract="0.37742079"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10887"
                           xFract="0.24986611"
                           y3="4.22853"
                           yFract="0.50101066"
                           z3="4.19241"
                           zFract="0.18867732"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11332"
                           xFract="0.25039336"
                           y3="2.10389"
                           yFract="0.24927607"
                           z3="6.32453"
                           zFract="0.28463231"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00399"
                           xFract="0.00047275"
                           y3="6.33316"
                           yFract="0.75037441"
                           z3="8.39495"
                           zFract="0.37781053"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12823"
                           xFract="0.25215995"
                           y3="4.23269"
                           yFract="0.50150355"
                           z3="8.39145"
                           zFract="0.37765302"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00232"
                           xFract="-0.00027488"
                           y3="2.11187"
                           yFract="0.25022156"
                           z3="4.2043"
                           zFract="0.18921242"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.0200"
                           xFract="-0.00236967"
                           y3="0.00917"
                           yFract="0.00108649"
                           z3="6.3562"
                           zFract="0.28605761"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20952"
                           xFract="0.49875829"
                           y3="6.31101"
                           yFract="0.74775"
                           z3="4.2205"
                           zFract="0.18994149"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01054"
                           xFract="0.00124882"
                           y3="6.32767"
                           yFract="0.74972393"
                           z3="4.22841"
                           zFract="0.19029748"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2408"
                           xFract="0.50246445"
                           y3="0.02672"
                           yFract="0.00316588"
                           z3="6.36421"
                           zFract="0.28641809"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11994"
                           xFract="0.25117773"
                           y3="6.32446"
                           yFract="0.7493436"
                           z3="6.35944"
                           zFract="0.28620342"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31642"
                           xFract="0.748391"
                           y3="-0.00212"
                           yFract="-0.00025118"
                           z3="8.56339"
                           zFract="0.38539109"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23055"
                           xFract="0.50125"
                           y3="4.2068"
                           yFract="0.49843602"
                           z3="6.35627"
                           zFract="0.28606076"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3095"
                           xFract="0.74757109"
                           y3="2.10782"
                           yFract="0.24974171"
                           z3="6.34542"
                           zFract="0.28557246"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.24213"
                           xFract="0.50262204"
                           y3="2.11068"
                           yFract="0.25008057"
                           z3="8.54877"
                           zFract="0.38473312"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03072"
                           xFract="-0.00363981"
                           y3="2.10158"
                           yFract="0.24900237"
                           z3="8.44409"
                           zFract="0.38002205"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33454"
                           xFract="0.75053791"
                           y3="0.00734"
                           yFract="0.00086967"
                           z3="4.20398"
                           zFract="0.18919802"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00891"
                           xFract="-0.00105569"
                           y3="4.21424"
                           yFract="0.49931754"
                           z3="6.3295"
                           zFract="0.28485599"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22953"
                           xFract="0.50112915"
                           y3="2.12126"
                           yFract="0.25133412"
                           z3="4.20988"
                           zFract="0.18946355"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12339"
                           xFract="0.25158649"
                           y3="-0.01287"
                           yFract="-0.00152488"
                           z3="8.46877"
                           zFract="0.38113276"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10577"
                           xFract="0.24949882"
                           y3="-0.00609"
                           yFract="-0.00072156"
                           z3="4.23103"
                           zFract="0.19041539"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31811"
                           xFract="0.74859123"
                           y3="6.33797"
                           yFract="0.75094431"
                           z3="6.35274"
                           zFract="0.28590189"/>
                     <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="0.1055"
                           xFract="0.0125"
                           y3="2.07167"
                           yFract="0.24545853"
                           z3="6.29295"
                           zFract="0.28321107"/>
                     <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="2.11603"
                           xFract="0.25071445"
                           y3="0.09572"
                           yFract="0.01134123"
                           z3="6.33197"
                           zFract="0.28496715"/>
                     <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="0.02275"
                           xFract="0.0026955"
                           y3="-0.01008"
                           yFract="-0.00119431"
                           z3="4.25951"
                           zFract="0.19169712"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.02154"
                           xFract="-0.00255213"
                           y3="-0.03176"
                           yFract="-0.00376303"
                           z3="8.46109"
                           zFract="0.38078713"/>
                     <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="2.07019"
                           xFract="0.24528318"
                           y3="2.15457"
                           yFract="0.25528081"
                           z3="4.3177"
                           zFract="0.19431593"/>
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                           xFract="0.25174408"
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                           zFract="0.37870927"/>
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                           y3="0.0000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
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                     <bond atomRefs2="a37 a75" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
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                     <bond atomRefs2="a40 a72" 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.9">
                  <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="6.3265"
                           xFract="0.74958531"
                           y3="4.21707"
                           yFract="0.49965284"
                           z3="4.18371"
                           zFract="0.18828578"/>
                     <atom elementType="Ni"
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                           x3="6.31444"
                           xFract="0.7481564"
                           y3="4.2272"
                           yFract="0.50085308"
                           z3="8.4220"
                           zFract="0.3790279"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21369"
                           xFract="0.49925237"
                           y3="6.32756"
                           yFract="0.7497109"
                           z3="8.3843"
                           zFract="0.37733123"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10662"
                           xFract="0.24959953"
                           y3="4.22743"
                           yFract="0.50088033"
                           z3="4.19144"
                           zFract="0.18863366"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10233"
                           xFract="0.24909123"
                           y3="2.09302"
                           yFract="0.24798815"
                           z3="6.32182"
                           zFract="0.28451035"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00638"
                           xFract="0.00075592"
                           y3="6.32953"
                           yFract="0.74994431"
                           z3="8.39549"
                           zFract="0.37783483"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1289"
                           xFract="0.25223934"
                           y3="4.23382"
                           yFract="0.50163744"
                           z3="8.38803"
                           zFract="0.3774991"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00051"
                           xFract="-0.00006043"
                           y3="2.10949"
                           yFract="0.24993957"
                           z3="4.20423"
                           zFract="0.18920927"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.02054"
                           xFract="-0.00243365"
                           y3="0.01547"
                           yFract="0.00183294"
                           z3="6.35523"
                           zFract="0.28601395"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21014"
                           xFract="0.49883175"
                           y3="6.31372"
                           yFract="0.74807109"
                           z3="4.22158"
                           zFract="0.1899901"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00984"
                           xFract="0.00116588"
                           y3="6.32951"
                           yFract="0.74994194"
                           z3="4.22891"
                           zFract="0.19031998"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24205"
                           xFract="0.50261256"
                           y3="0.03016"
                           yFract="0.00357346"
                           z3="6.36109"
                           zFract="0.28627768"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12236"
                           xFract="0.25146445"
                           y3="6.32684"
                           yFract="0.74962559"
                           z3="6.36199"
                           zFract="0.28631818"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31486"
                           xFract="0.74820616"
                           y3="-0.00613"
                           yFract="-0.0007263"
                           z3="8.57889"
                           zFract="0.38608866"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23392"
                           xFract="0.50164929"
                           y3="4.20644"
                           yFract="0.49839336"
                           z3="6.35681"
                           zFract="0.28608506"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30948"
                           xFract="0.74756872"
                           y3="2.10532"
                           yFract="0.2494455"
                           z3="6.34286"
                           zFract="0.28545725"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.24481"
                           xFract="0.50293957"
                           y3="2.1120"
                           yFract="0.25023697"
                           z3="8.56162"
                           zFract="0.38531143"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03185"
                           xFract="-0.0037737"
                           y3="2.10368"
                           yFract="0.24925118"
                           z3="8.43854"
                           zFract="0.37977228"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3350"
                           xFract="0.75059242"
                           y3="0.00584"
                           yFract="0.00069194"
                           z3="4.19367"
                           zFract="0.18873402"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00932"
                           xFract="-0.00110427"
                           y3="4.20856"
                           yFract="0.49864455"
                           z3="6.32869"
                           zFract="0.28481953"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23063"
                           xFract="0.50125948"
                           y3="2.12043"
                           yFract="0.25123578"
                           z3="4.19928"
                           zFract="0.1889865"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1244"
                           xFract="0.25170616"
                           y3="-0.01437"
                           yFract="-0.00170261"
                           z3="8.46891"
                           zFract="0.38113906"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10534"
                           xFract="0.24944787"
                           y3="-0.00656"
                           yFract="-0.00077725"
                           z3="4.2366"
                           zFract="0.19066607"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31524"
                           xFract="0.74825118"
                           y3="6.34171"
                           yFract="0.75138744"
                           z3="6.35075"
                           zFract="0.28581233"/>
                     <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="0.1195"
                           xFract="0.01415877"
                           y3="2.07701"
                           yFract="0.24609123"
                           z3="6.30422"
                           zFract="0.28371827"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a16 a69" order="S"/>
                     <bond atomRefs2="a17 a66" order="S"/>
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                     <bond atomRefs2="a17 a61" order="S"/>
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                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a55" 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 a57" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a41" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.32755"
                           xFract="0.74970972"
                           y3="4.22201"
                           yFract="0.50023815"
                           z3="4.18351"
                           zFract="0.18827678"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31782"
                           xFract="0.74855687"
                           y3="4.23555"
                           yFract="0.50184242"
                           z3="8.43675"
                           zFract="0.37969172"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21143"
                           xFract="0.4989846"
                           y3="6.32337"
                           yFract="0.74921445"
                           z3="8.39359"
                           zFract="0.37774932"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10387"
                           xFract="0.2492737"
                           y3="4.22967"
                           yFract="0.50114573"
                           z3="4.19727"
                           zFract="0.18889604"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12359"
                           xFract="0.25161019"
                           y3="2.11122"
                           yFract="0.25014455"
                           z3="6.33592"
                           zFract="0.28514491"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01154"
                           xFract="0.0013673"
                           y3="6.32246"
                           yFract="0.74910664"
                           z3="8.39873"
                           zFract="0.37798065"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12952"
                           xFract="0.2523128"
                           y3="4.23237"
                           yFract="0.50146564"
                           z3="8.38308"
                           zFract="0.37727633"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00116"
                           xFract="0.00013744"
                           y3="2.11277"
                           yFract="0.2503282"
                           z3="4.2032"
                           zFract="0.18916292"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.02822"
                           xFract="-0.0033436"
                           y3="0.01371"
                           yFract="0.00162441"
                           z3="6.36111"
                           zFract="0.28627858"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20609"
                           xFract="0.4983519"
                           y3="6.31011"
                           yFract="0.74764336"
                           z3="4.21784"
                           zFract="0.18982178"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01225"
                           xFract="0.00145142"
                           y3="6.32534"
                           yFract="0.74944787"
                           z3="4.22942"
                           zFract="0.19034293"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24726"
                           xFract="0.50322986"
                           y3="0.04397"
                           yFract="0.00520972"
                           z3="6.36058"
                           zFract="0.28625473"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12257"
                           xFract="0.25148934"
                           y3="6.32775"
                           yFract="0.74973341"
                           z3="6.36705"
                           zFract="0.2865459"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31244"
                           xFract="0.74791943"
                           y3="-0.01805"
                           yFract="-0.00213863"
                           z3="8.60821"
                           zFract="0.38740819"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24187"
                           xFract="0.50259123"
                           y3="4.20041"
                           yFract="0.49767891"
                           z3="6.35064"
                           zFract="0.28580738"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.29846"
                           xFract="0.74626303"
                           y3="2.10834"
                           yFract="0.24980332"
                           z3="6.34547"
                           zFract="0.28557471"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.25145"
                           xFract="0.5037263"
                           y3="2.11417"
                           yFract="0.25049408"
                           z3="8.57755"
                           zFract="0.38602835"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03647"
                           xFract="-0.00432109"
                           y3="2.10977"
                           yFract="0.24997275"
                           z3="8.43641"
                           zFract="0.37967642"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33407"
                           xFract="0.75048223"
                           y3="0.00294"
                           yFract="0.00034834"
                           z3="4.18698"
                           zFract="0.18843294"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00792"
                           xFract="-0.00093839"
                           y3="4.21072"
                           yFract="0.49890047"
                           z3="6.32527"
                           zFract="0.28466562"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23136"
                           xFract="0.50134597"
                           y3="2.12088"
                           yFract="0.2512891"
                           z3="4.19535"
                           zFract="0.18880963"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12697"
                           xFract="0.25201066"
                           y3="-0.01757"
                           yFract="-0.00208175"
                           z3="8.47756"
                           zFract="0.38152835"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1077"
                           xFract="0.24972749"
                           y3="-0.01439"
                           yFract="-0.00170498"
                           z3="4.24527"
                           zFract="0.19105626"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31806"
                           xFract="0.74858531"
                           y3="6.34894"
                           yFract="0.75224408"
                           z3="6.35103"
                           zFract="0.28582493"/>
                     <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="0.12871"
                           xFract="0.01525"
                           y3="2.07572"
                           yFract="0.24593839"
                           z3="6.32006"
                           zFract="0.28443114"/>
                     <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="2.11804"
                           xFract="0.25095261"
                           y3="0.10982"
                           yFract="0.01301185"
                           z3="6.35874"
                           zFract="0.28617192"/>
                     <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="0.02875"
                           xFract="0.0034064"
                           y3="-0.0090"
                           yFract="-0.00106635"
                           z3="4.25587"
                           zFract="0.1915333"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.04397"
                           xFract="-0.00520972"
                           y3="-0.0323"
                           yFract="-0.00382701"
                           z3="8.47423"
                           zFract="0.38137849"/>
                     <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="2.07199"
                           xFract="0.24549645"
                           y3="2.15455"
                           yFract="0.25527844"
                           z3="4.32273"
                           zFract="0.1945423"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13853"
                           xFract="0.25338033"
                           y3="2.12418"
                           yFract="0.25168009"
                           z3="8.40907"
                           zFract="0.37844599"/>
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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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                           xFract="0.48097038"
                           y3="2.08631"
                           yFract="0.24719313"
                           z3="6.24419"
                           zFract="0.28101665"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.3226"
                           xFract="0.74912322"
                           y3="0.04811"
                           yFract="0.00570024"
                           z3="6.2315"
                           zFract="0.28044554"/>
                     <atom elementType="O"
                           id="a55"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.18882"
                           xFract="0.49630569"
                           y3="-0.05039"
                           yFract="-0.00597038"
                           z3="4.17577"
                           zFract="0.18792844"/>
                     <atom elementType="O"
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                           x3="4.26448"
                           xFract="0.50527014"
                           y3="-0.0597"
                           yFract="-0.00707346"
                           z3="8.46815"
                           zFract="0.38110486"/>
                     <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="6.36628"
                           xFract="0.75429858"
                           y3="2.17478"
                           yFract="0.25767536"
                           z3="4.23156"
                           zFract="0.19043924"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.30568"
                           xFract="0.74711848"
                           y3="2.1636"
                           yFract="0.25635071"
                           z3="8.48638"
                           zFract="0.38192529"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.32648"
                           xFract="0.74958294"
                           y3="4.22106"
                           yFract="0.50012559"
                           z3="4.19181"
                           zFract="0.18865032"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31726"
                           xFract="0.74849052"
                           y3="4.23484"
                           yFract="0.50175829"
                           z3="8.44497"
                           zFract="0.38006166"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2107"
                           xFract="0.4988981"
                           y3="6.32336"
                           yFract="0.74921327"
                           z3="8.40073"
                           zFract="0.37807066"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10452"
                           xFract="0.24935071"
                           y3="4.22796"
                           yFract="0.50094313"
                           z3="4.20331"
                           zFract="0.18916787"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1029"
                           xFract="0.24915877"
                           y3="2.10165"
                           yFract="0.24901066"
                           z3="6.34189"
                           zFract="0.28541359"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01692"
                           xFract="0.00200474"
                           y3="6.32259"
                           yFract="0.74912204"
                           z3="8.4036"
                           zFract="0.37819982"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13187"
                           xFract="0.25259123"
                           y3="4.23019"
                           yFract="0.50120735"
                           z3="8.38226"
                           zFract="0.37723942"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00218"
                           xFract="0.00025829"
                           y3="2.11516"
                           yFract="0.25061137"
                           z3="4.21217"
                           zFract="0.18956661"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03253"
                           xFract="-0.00385427"
                           y3="0.01482"
                           yFract="0.00175592"
                           z3="6.37181"
                           zFract="0.28676013"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20049"
                           xFract="0.49768839"
                           y3="6.30509"
                           yFract="0.74704858"
                           z3="4.21385"
                           zFract="0.18964221"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01678"
                           xFract="0.00198815"
                           y3="6.32353"
                           yFract="0.74923341"
                           z3="4.22968"
                           zFract="0.19035464"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24972"
                           xFract="0.50352133"
                           y3="0.04858"
                           yFract="0.00575592"
                           z3="6.37085"
                           zFract="0.28671692"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12305"
                           xFract="0.25154621"
                           y3="6.32918"
                           yFract="0.74990284"
                           z3="6.37662"
                           zFract="0.2869766"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31204"
                           xFract="0.74787204"
                           y3="-0.02865"
                           yFract="-0.00339455"
                           z3="8.63388"
                           zFract="0.38856346"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25419"
                           xFract="0.50405095"
                           y3="4.20102"
                           yFract="0.49775118"
                           z3="6.3425"
                           zFract="0.28544104"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28927"
                           xFract="0.74517417"
                           y3="2.1171"
                           yFract="0.25084123"
                           z3="6.35801"
                           zFract="0.28613906"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.26013"
                           xFract="0.50475474"
                           y3="2.11426"
                           yFract="0.25050474"
                           z3="8.5904"
                           zFract="0.38660666"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.04659"
                           xFract="-0.00552014"
                           y3="2.11143"
                           yFract="0.25016943"
                           z3="8.43649"
                           zFract="0.37968002"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33605"
                           xFract="0.75071682"
                           y3="0.00411"
                           yFract="0.00048697"
                           z3="4.19264"
                           zFract="0.18868767"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00882"
                           xFract="-0.00104502"
                           y3="4.21568"
                           yFract="0.49948815"
                           z3="6.32232"
                           zFract="0.28453285"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22985"
                           xFract="0.50116706"
                           y3="2.12206"
                           yFract="0.25142891"
                           z3="4.20035"
                           zFract="0.18903465"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12841"
                           xFract="0.25218128"
                           y3="-0.0203"
                           yFract="-0.00240521"
                           z3="8.48828"
                           zFract="0.3820108"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10599"
                           xFract="0.24952488"
                           y3="-0.01917"
                           yFract="-0.00227133"
                           z3="4.25741"
                           zFract="0.19160261"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31756"
                           xFract="0.74852607"
                           y3="6.35339"
                           yFract="0.75277133"
                           z3="6.35811"
                           zFract="0.28614356"/>
                     <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="0.1417"
                           xFract="0.0167891"
                           y3="2.07151"
                           yFract="0.24543957"
                           z3="6.32788"
                           zFract="0.28478308"/>
                     <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="2.11902"
                           xFract="0.25106872"
                           y3="0.11243"
                           yFract="0.01332109"
                           z3="6.37048"
                           zFract="0.28670027"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a46"
                           x3="0.02913"
                           xFract="0.00345142"
                           y3="-0.00094"
                           yFract="-0.00011137"
                           z3="4.25926"
                           zFract="0.19168587"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.06246"
                           xFract="-0.00740047"
                           y3="-0.03353"
                           yFract="-0.00397275"
                           z3="8.48251"
                           zFract="0.38175113"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24558768"
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                           yFract="0.25379265"
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                           zFract="0.19436814"/>
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                     <bond atomRefs2="a32 a42" order="S"/>
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                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
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                     <bond atomRefs2="a34 a64" order="S"/>
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                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
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                     <bond atomRefs2="a37 a75" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
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                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.3248"
                           xFract="0.74938389"
                           y3="4.21971"
                           yFract="0.49996564"
                           z3="4.19741"
                           zFract="0.18890234"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31365"
                           xFract="0.7480628"
                           y3="4.23268"
                           yFract="0.50150237"
                           z3="8.44568"
                           zFract="0.38009361"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21035"
                           xFract="0.49885664"
                           y3="6.32295"
                           yFract="0.74916469"
                           z3="8.40325"
                           zFract="0.37818407"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10665"
                           xFract="0.24960308"
                           y3="4.22364"
                           yFract="0.50043128"
                           z3="4.20754"
                           zFract="0.18935824"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11183"
                           xFract="0.25021682"
                           y3="2.10052"
                           yFract="0.24887678"
                           z3="6.34045"
                           zFract="0.28534878"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02054"
                           xFract="0.00243365"
                           y3="6.32355"
                           yFract="0.74923578"
                           z3="8.4088"
                           zFract="0.37843384"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13489"
                           xFract="0.25294905"
                           y3="4.22661"
                           yFract="0.50078318"
                           z3="8.38274"
                           zFract="0.37726103"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0006"
                           xFract="0.00007109"
                           y3="2.11343"
                           yFract="0.2504064"
                           z3="4.2167"
                           zFract="0.18977048"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03692"
                           xFract="-0.00437441"
                           y3="0.01554"
                           yFract="0.00184123"
                           z3="6.37717"
                           zFract="0.28700135"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19944"
                           xFract="0.49756398"
                           y3="6.30883"
                           yFract="0.74749171"
                           z3="4.21379"
                           zFract="0.18963951"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01721"
                           xFract="0.0020391"
                           y3="6.32717"
                           yFract="0.74966469"
                           z3="4.23142"
                           zFract="0.19043294"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25051"
                           xFract="0.50361493"
                           y3="0.05111"
                           yFract="0.00605569"
                           z3="6.37889"
                           zFract="0.28707876"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12571"
                           xFract="0.25186137"
                           y3="6.32897"
                           yFract="0.74987796"
                           z3="6.38549"
                           zFract="0.28737579"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31198"
                           xFract="0.74786493"
                           y3="-0.03371"
                           yFract="-0.00399408"
                           z3="8.64641"
                           zFract="0.38912736"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25777"
                           xFract="0.50447512"
                           y3="4.20542"
                           yFract="0.49827251"
                           z3="6.33842"
                           zFract="0.28525743"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28485"
                           xFract="0.74465047"
                           y3="2.11979"
                           yFract="0.25115995"
                           z3="6.36706"
                           zFract="0.28654635"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.26184"
                           xFract="0.50495735"
                           y3="2.11395"
                           yFract="0.25046801"
                           z3="8.59636"
                           zFract="0.38687489"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.0535"
                           xFract="-0.00633886"
                           y3="2.11171"
                           yFract="0.25020261"
                           z3="8.43998"
                           zFract="0.37983708"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33743"
                           xFract="0.75088033"
                           y3="0.00763"
                           yFract="0.00090403"
                           z3="4.19516"
                           zFract="0.18880108"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00555"
                           xFract="-0.00065758"
                           y3="4.22062"
                           yFract="0.50007346"
                           z3="6.32322"
                           zFract="0.28457336"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22831"
                           xFract="0.5009846"
                           y3="2.11976"
                           yFract="0.2511564"
                           z3="4.20483"
                           zFract="0.18923627"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13017"
                           xFract="0.25238981"
                           y3="-0.0199"
                           yFract="-0.00235782"
                           z3="8.49687"
                           zFract="0.38239739"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10458"
                           xFract="0.24935782"
                           y3="-0.01955"
                           yFract="-0.00231635"
                           z3="4.26328"
                           zFract="0.19186679"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31512"
                           xFract="0.74823697"
                           y3="6.35789"
                           yFract="0.7533045"
                           z3="6.36231"
                           zFract="0.28633258"/>
                     <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="0.14012"
                           xFract="0.0166019"
                           y3="2.06786"
                           yFract="0.24500711"
                           z3="6.33222"
                           zFract="0.2849784"/>
                     <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="2.11882"
                           xFract="0.25104502"
                           y3="0.10994"
                           yFract="0.01302607"
                           z3="6.3804"
                           zFract="0.28714671"/>
                     <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="0.03066"
                           xFract="0.0036327"
                           y3="-0.00071"
                           yFract="-0.00008412"
                           z3="4.26343"
                           zFract="0.19187354"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.07285"
                           xFract="-0.00863152"
                           y3="-0.0335"
                           yFract="-0.00396919"
                           z3="8.49017"
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                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a55" 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 a60" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a41" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.32361"
                           xFract="0.74924289"
                           y3="4.21996"
                           yFract="0.49999526"
                           z3="4.20277"
                           zFract="0.18914356"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.30978"
                           xFract="0.74760427"
                           y3="4.23238"
                           yFract="0.50146682"
                           z3="8.44304"
                           zFract="0.3799748"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21021"
                           xFract="0.49884005"
                           y3="6.32202"
                           yFract="0.7490545"
                           z3="8.40742"
                           zFract="0.37837174"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10723"
                           xFract="0.2496718"
                           y3="4.22148"
                           yFract="0.50017536"
                           z3="4.21128"
                           zFract="0.18952655"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10655"
                           xFract="0.24959123"
                           y3="2.10426"
                           yFract="0.24931991"
                           z3="6.34847"
                           zFract="0.28570972"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02432"
                           xFract="0.00288152"
                           y3="6.32228"
                           yFract="0.74908531"
                           z3="8.41737"
                           zFract="0.37881953"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13789"
                           xFract="0.2533045"
                           y3="4.21953"
                           yFract="0.49994431"
                           z3="8.38657"
                           zFract="0.37743339"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00396"
                           xFract="-0.00046919"
                           y3="2.11113"
                           yFract="0.25013389"
                           z3="4.22192"
                           zFract="0.1900054"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04134"
                           xFract="-0.0048981"
                           y3="0.01818"
                           yFract="0.00215403"
                           z3="6.38518"
                           zFract="0.28736184"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19953"
                           xFract="0.49757464"
                           y3="6.31764"
                           yFract="0.74853555"
                           z3="4.21585"
                           zFract="0.18973222"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01687"
                           xFract="0.00199882"
                           y3="6.33169"
                           yFract="0.75020024"
                           z3="4.23559"
                           zFract="0.19062061"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25005"
                           xFract="0.50356043"
                           y3="0.05236"
                           yFract="0.00620379"
                           z3="6.38951"
                           zFract="0.28755671"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1282"
                           xFract="0.2521564"
                           y3="6.32889"
                           yFract="0.74986848"
                           z3="6.39702"
                           zFract="0.28789469"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31176"
                           xFract="0.74783886"
                           y3="-0.03881"
                           yFract="-0.00459834"
                           z3="8.65958"
                           zFract="0.38972007"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25824"
                           xFract="0.50453081"
                           y3="4.2151"
                           yFract="0.49941943"
                           z3="6.33462"
                           zFract="0.28508641"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28434"
                           xFract="0.74459005"
                           y3="2.1221"
                           yFract="0.25143365"
                           z3="6.37795"
                           zFract="0.28703645"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.26044"
                           xFract="0.50479147"
                           y3="2.11265"
                           yFract="0.25031398"
                           z3="8.60552"
                           zFract="0.38728713"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.05804"
                           xFract="-0.00687678"
                           y3="2.11235"
                           yFract="0.25027844"
                           z3="8.44466"
                           zFract="0.3800477"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33822"
                           xFract="0.75097393"
                           y3="0.01329"
                           yFract="0.00157464"
                           z3="4.19766"
                           zFract="0.18891359"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00051"
                           xFract="0.00006043"
                           y3="4.22517"
                           yFract="0.50061256"
                           z3="6.32781"
                           zFract="0.28477993"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22794"
                           xFract="0.50094076"
                           y3="2.11543"
                           yFract="0.25064336"
                           z3="4.20709"
                           zFract="0.18933798"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13204"
                           xFract="0.25261137"
                           y3="-0.01546"
                           yFract="-0.00183175"
                           z3="8.51006"
                           zFract="0.382991"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10266"
                           xFract="0.24913033"
                           y3="-0.0207"
                           yFract="-0.00245261"
                           z3="4.26926"
                           zFract="0.19213591"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3136"
                           xFract="0.74805687"
                           y3="6.3644"
                           yFract="0.75407583"
                           z3="6.36453"
                           zFract="0.28643249"/>
                     <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="0.14026"
                           xFract="0.01661848"
                           y3="2.06475"
                           yFract="0.24463863"
                           z3="6.33919"
                           zFract="0.28529208"/>
                     <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="2.12308"
                           xFract="0.25154976"
                           y3="0.10333"
                           yFract="0.01224289"
                           z3="6.39278"
                           zFract="0.28770387"/>
                     <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="0.03128"
                           xFract="0.00370616"
                           y3="-0.00475"
                           yFract="-0.0005628"
                           z3="4.27045"
                           zFract="0.19218947"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0833"
                           xFract="-0.00986967"
                           y3="-0.03256"
                           yFract="-0.00385782"
                           z3="8.50278"
                           zFract="0.38266337"/>
                     <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="2.06551"
                           xFract="0.24472867"
                           y3="2.13684"
                           yFract="0.25318009"
                           z3="4.3191"
                           zFract="0.19437894"/>
                     <atom elementType="O"
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                           x3="2.17117"
                           xFract="0.25724763"
                           y3="2.10708"
                           yFract="0.24965403"
                           z3="8.44099"
                           zFract="0.37988254"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.47977251"
                           y3="2.11573"
                           yFract="0.25067891"
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                           zFract="0.28155131"/>
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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="0.74777962"
                           y3="0.0775"
                           yFract="0.00918246"
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                           zFract="0.28074302"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49572038"
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                           zFract="0.18813411"/>
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                           xFract="0.50872867"
                           y3="-0.09578"
                           yFract="-0.01134834"
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                           zFract="0.38204905"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75396801"
                           y3="2.17163"
                           yFract="0.25730213"
                           z3="4.24675"
                           zFract="0.19112286"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.28484"
                           xFract="0.74464929"
                           y3="2.20749"
                           yFract="0.26155095"
                           z3="8.51818"
                           zFract="0.38335644"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00638"
                           xFract="0.00075592"
                           y3="6.38859"
                           yFract="0.75694194"
                           z3="6.34432"
                           zFract="0.28552295"/>
                     <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="2.05436"
                           xFract="0.24340758"
                           y3="4.0998"
                           yFract="0.48575829"
                           z3="6.32605"
                           zFract="0.28470072"/>
                     <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"
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                           x3="0.00028"
                           xFract="0.00003318"
                           y3="4.22865"
                           yFract="0.50102488"
                           z3="4.17448"
                           zFract="0.18787039"/>
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                           id="a67"
                           x3="-0.0254"
                           xFract="-0.00300948"
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                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
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                     <bond atomRefs2="a37 a58" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.17">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.32339"
                           xFract="0.74921682"
                           y3="4.2203"
                           yFract="0.50003555"
                           z3="4.20408"
                           zFract="0.18920252"/>
                     <atom elementType="Ni"
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                           xFract="0.7474846"
                           y3="4.23262"
                           yFract="0.50149526"
                           z3="8.4418"
                           zFract="0.37991899"/>
                     <atom elementType="Ni"
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                           x3="4.21021"
                           xFract="0.49884005"
                           y3="6.32169"
                           yFract="0.7490154"
                           z3="8.40876"
                           zFract="0.37843204"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1071"
                           xFract="0.2496564"
                           y3="4.22131"
                           yFract="0.50015521"
                           z3="4.21215"
                           zFract="0.18956571"/>
                     <atom elementType="Ni"
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                           x3="2.10277"
                           xFract="0.24914336"
                           y3="2.10604"
                           yFract="0.24953081"
                           z3="6.35212"
                           zFract="0.28587399"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0253"
                           xFract="0.00299763"
                           y3="6.32158"
                           yFract="0.74900237"
                           z3="8.42011"
                           zFract="0.37894284"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.25339455"
                           y3="4.21715"
                           yFract="0.49966232"
                           z3="8.38812"
                           zFract="0.37750315"/>
                     <atom elementType="Mg"
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                           xFract="-0.00066706"
                           y3="2.11046"
                           yFract="0.2500545"
                           z3="4.22335"
                           zFract="0.19006976"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04245"
                           xFract="-0.00502962"
                           y3="0.01918"
                           yFract="0.00227251"
                           z3="6.38765"
                           zFract="0.287473"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19975"
                           xFract="0.49760071"
                           y3="6.32072"
                           yFract="0.74890047"
                           z3="4.21673"
                           zFract="0.18977183"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.01665"
                           xFract="0.00197275"
                           y3="6.33297"
                           yFract="0.7503519"
                           z3="4.23705"
                           zFract="0.19068632"/>
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                           x3="4.24971"
                           xFract="0.50352014"
                           y3="0.05245"
                           yFract="0.00621445"
                           z3="6.39263"
                           zFract="0.28769712"/>
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                           x3="2.12881"
                           xFract="0.25222867"
                           y3="6.32889"
                           yFract="0.74986848"
                           z3="6.40039"
                           zFract="0.28804635"/>
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                           xFract="0.7478282"
                           y3="-0.04009"
                           yFract="-0.00475"
                           z3="8.66301"
                           zFract="0.38987444"/>
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                           id="a23"
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                           xFract="0.50448104"
                           y3="4.21845"
                           yFract="0.49981635"
                           z3="6.3337"
                           zFract="0.285045"/>
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                           id="a24"
                           x3="6.28489"
                           xFract="0.74465521"
                           y3="2.12262"
                           yFract="0.25149526"
                           z3="6.38101"
                           zFract="0.28717417"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.25955"
                           xFract="0.50468602"
                           y3="2.11215"
                           yFract="0.25025474"
                           z3="8.60838"
                           zFract="0.38741584"/>
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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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                           id="a29"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.05878"
                           xFract="-0.00696445"
                           y3="2.11258"
                           yFract="0.25030569"
                           z3="8.44605"
                           zFract="0.38011026"/>
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                           x3="6.33832"
                           xFract="0.75098578"
                           y3="0.01508"
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                     <bond atomRefs2="a31 a78" order="S"/>
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                     <bond atomRefs2="a32 a42" order="S"/>
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                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
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                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a72" 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>
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                           id="a1"
                           x3="6.32365"
                           xFract="0.74924763"
                           y3="4.22267"
                           yFract="0.50031635"
                           z3="4.20598"
                           zFract="0.18928803"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.30868"
                           xFract="0.74747393"
                           y3="4.23356"
                           yFract="0.50160664"
                           z3="8.43885"
                           zFract="0.37978623"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20987"
                           xFract="0.49879976"
                           y3="6.32178"
                           yFract="0.74902607"
                           z3="8.41482"
                           zFract="0.37870477"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10571"
                           xFract="0.24949171"
                           y3="4.22372"
                           yFract="0.50044076"
                           z3="4.21221"
                           zFract="0.18956841"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11045"
                           xFract="0.25005332"
                           y3="2.10246"
                           yFract="0.24910664"
                           z3="6.36003"
                           zFract="0.28622997"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02688"
                           xFract="0.00318483"
                           y3="6.31912"
                           yFract="0.7487109"
                           z3="8.42702"
                           zFract="0.37925383"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13938"
                           xFract="0.25348104"
                           y3="4.21355"
                           yFract="0.49923578"
                           z3="8.39569"
                           zFract="0.37784383"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00757"
                           xFract="-0.00089692"
                           y3="2.11149"
                           yFract="0.25017654"
                           z3="4.22482"
                           zFract="0.19013591"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04239"
                           xFract="-0.00502251"
                           y3="0.01863"
                           yFract="0.00220735"
                           z3="6.39708"
                           zFract="0.28789739"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19956"
                           xFract="0.4975782"
                           y3="6.32491"
                           yFract="0.74939692"
                           z3="4.21848"
                           zFract="0.18985059"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01716"
                           xFract="0.00203318"
                           y3="6.3324"
                           yFract="0.75028436"
                           z3="4.24153"
                           zFract="0.19088794"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24629"
                           xFract="0.50311493"
                           y3="0.05389"
                           yFract="0.00638507"
                           z3="6.40022"
                           zFract="0.2880387"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12748"
                           xFract="0.25207109"
                           y3="6.33065"
                           yFract="0.75007701"
                           z3="6.40732"
                           zFract="0.28835824"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31044"
                           xFract="0.74768246"
                           y3="-0.04191"
                           yFract="-0.00496564"
                           z3="8.66941"
                           zFract="0.39016247"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2547"
                           xFract="0.50411137"
                           y3="4.22406"
                           yFract="0.50048104"
                           z3="6.33145"
                           zFract="0.28494374"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28657"
                           xFract="0.74485427"
                           y3="2.1254"
                           yFract="0.25182464"
                           z3="6.3879"
                           zFract="0.28748425"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.25844"
                           xFract="0.5045545"
                           y3="2.10979"
                           yFract="0.24997512"
                           z3="8.61559"
                           zFract="0.38774032"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.06078"
                           xFract="-0.00720142"
                           y3="2.11315"
                           yFract="0.25037322"
                           z3="8.4536"
                           zFract="0.38045005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3370"
                           xFract="0.75082938"
                           y3="0.01866"
                           yFract="0.0022109"
                           z3="4.20358"
                           zFract="0.18918002"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00487"
                           xFract="0.00057701"
                           y3="4.23046"
                           yFract="0.50123934"
                           z3="6.3359"
                           zFract="0.28514401"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22666"
                           xFract="0.5007891"
                           y3="2.11241"
                           yFract="0.25028555"
                           z3="4.21003"
                           zFract="0.1894703"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13309"
                           xFract="0.25273578"
                           y3="-0.00971"
                           yFract="-0.00115047"
                           z3="8.52483"
                           zFract="0.38365572"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10095"
                           xFract="0.24892773"
                           y3="-0.0221"
                           yFract="-0.00261848"
                           z3="4.27536"
                           zFract="0.19241044"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31651"
                           xFract="0.74840166"
                           y3="6.37006"
                           yFract="0.75474645"
                           z3="6.3623"
                           zFract="0.28633213"/>
                     <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="0.1365"
                           xFract="0.01617299"
                           y3="2.06357"
                           yFract="0.24449882"
                           z3="6.34806"
                           zFract="0.28569127"/>
                     <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="2.12698"
                           xFract="0.25201185"
                           y3="0.09782"
                           yFract="0.01159005"
                           z3="6.40326"
                           zFract="0.28817552"/>
                     <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="0.02762"
                           xFract="0.00327251"
                           y3="-0.00863"
                           yFract="-0.00102251"
                           z3="4.28082"
                           zFract="0.19265617"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.08864"
                           xFract="-0.01050237"
                           y3="-0.02944"
                           yFract="-0.00348815"
                           z3="8.51711"
                           zFract="0.38330828"/>
                     <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="2.06424"
                           xFract="0.2445782"
                           y3="2.14119"
                           yFract="0.2536955"
                           z3="4.32508"
                           zFract="0.19464806"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.17669"
                           xFract="0.25790166"
                           y3="2.10105"
                           yFract="0.24893957"
                           z3="8.45658"
                           zFract="0.38058416"/>
                     <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="4.05446"
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                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a41" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.32418"
                           xFract="0.74931043"
                           y3="4.22264"
                           yFract="0.5003128"
                           z3="4.20463"
                           zFract="0.18922727"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31062"
                           xFract="0.74770379"
                           y3="4.23253"
                           yFract="0.5014846"
                           z3="8.44219"
                           zFract="0.37993654"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20939"
                           xFract="0.49874289"
                           y3="6.3215"
                           yFract="0.74899289"
                           z3="8.41798"
                           zFract="0.37884698"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10475"
                           xFract="0.24937796"
                           y3="4.22535"
                           yFract="0.50063389"
                           z3="4.21225"
                           zFract="0.18957021"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11383"
                           xFract="0.25045379"
                           y3="2.10177"
                           yFract="0.24902488"
                           z3="6.35665"
                           zFract="0.28607786"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0258"
                           xFract="0.00305687"
                           y3="6.31924"
                           yFract="0.74872512"
                           z3="8.42986"
                           zFract="0.37938164"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13746"
                           xFract="0.25325355"
                           y3="4.21822"
                           yFract="0.4997891"
                           z3="8.40087"
                           zFract="0.37807696"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00327"
                           xFract="-0.00038744"
                           y3="2.11519"
                           yFract="0.25061493"
                           z3="4.22692"
                           zFract="0.19023042"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03931"
                           xFract="-0.00465758"
                           y3="0.01845"
                           yFract="0.00218602"
                           z3="6.40282"
                           zFract="0.28815572"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.1979"
                           xFract="0.49738152"
                           y3="6.31818"
                           yFract="0.74859953"
                           z3="4.21786"
                           zFract="0.18982268"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0187"
                           xFract="0.00221564"
                           y3="6.32878"
                           yFract="0.74985545"
                           z3="4.24152"
                           zFract="0.19088749"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24624"
                           xFract="0.503109"
                           y3="0.05332"
                           yFract="0.00631754"
                           z3="6.40091"
                           zFract="0.28806976"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12466"
                           xFract="0.25173697"
                           y3="6.33251"
                           yFract="0.75029739"
                           z3="6.40702"
                           zFract="0.28834473"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.30965"
                           xFract="0.74758886"
                           y3="-0.04073"
                           yFract="-0.00482583"
                           z3="8.66838"
                           zFract="0.39011611"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2526"
                           xFract="0.50386256"
                           y3="4.22047"
                           yFract="0.50005569"
                           z3="6.33161"
                           zFract="0.28495095"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28752"
                           xFract="0.74496682"
                           y3="2.12683"
                           yFract="0.25199408"
                           z3="6.38776"
                           zFract="0.28747795"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.26178"
                           xFract="0.50495024"
                           y3="2.10885"
                           yFract="0.24986374"
                           z3="8.61916"
                           zFract="0.38790099"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.06324"
                           xFract="-0.00749289"
                           y3="2.11302"
                           yFract="0.25035782"
                           z3="8.46045"
                           zFract="0.38075833"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33556"
                           xFract="0.75065877"
                           y3="0.01752"
                           yFract="0.00207583"
                           z3="4.20922"
                           zFract="0.18943384"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00492"
                           xFract="0.00058294"
                           y3="4.2295"
                           yFract="0.50112559"
                           z3="6.33994"
                           zFract="0.28532583"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22391"
                           xFract="0.50046327"
                           y3="2.11691"
                           yFract="0.25081872"
                           z3="4.21227"
                           zFract="0.18957111"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13111"
                           xFract="0.25250118"
                           y3="-0.01271"
                           yFract="-0.00150592"
                           z3="8.5289"
                           zFract="0.38383888"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.09892"
                           xFract="0.2486872"
                           y3="-0.02138"
                           yFract="-0.00253318"
                           z3="4.27662"
                           zFract="0.19246715"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31877"
                           xFract="0.74866943"
                           y3="6.36835"
                           yFract="0.75454384"
                           z3="6.36029"
                           zFract="0.28624167"/>
                     <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="0.13622"
                           xFract="0.01613981"
                           y3="2.06382"
                           yFract="0.24452844"
                           z3="6.35157"
                           zFract="0.28584923"/>
                     <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="2.12418"
                           xFract="0.25168009"
                           y3="0.10013"
                           yFract="0.01186374"
                           z3="6.40254"
                           zFract="0.28814311"/>
                     <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="0.02441"
                           xFract="0.00289218"
                           y3="-0.00349"
                           yFract="-0.00041351"
                           z3="4.28554"
                           zFract="0.19286859"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.08424"
                           xFract="-0.00998104"
                           y3="-0.02646"
                           yFract="-0.00313507"
                           z3="8.52032"
                           zFract="0.38345275"/>
                     <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="2.06579"
                           xFract="0.24476185"
                           y3="2.14208"
                           yFract="0.25380095"
                           z3="4.33257"
                           zFract="0.19498515"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.17544"
                           xFract="0.25775355"
                           y3="2.10495"
                           yFract="0.24940166"
                           z3="8.45713"
                           zFract="0.38060891"/>
                     <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="4.05601"
                           xFract="0.48056991"
                           y3="2.12675"
                           yFract="0.2519846"
                           z3="6.26242"
                           zFract="0.28183708"/>
                     <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="0.74745498"
                           y3="0.07744"
                           yFract="0.00917536"
                           z3="6.24635"
                           zFract="0.28111386"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49582938"
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                           yFract="-0.00442299"
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                           zFract="0.18888299"/>
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                           xFract="0.50885427"
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                           yFract="-0.01249289"
                           z3="8.50219"
                           zFract="0.38263681"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75366232"
                           y3="2.17272"
                           yFract="0.25743128"
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                           zFract="0.19102205"/>
                     <atom elementType="O"
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                           xFract="0.74370498"
                           y3="2.22254"
                           yFract="0.26333412"
                           z3="8.53738"
                           zFract="0.38422052"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.00098815"
                           y3="6.39446"
                           yFract="0.75763744"
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                           zFract="0.28613636"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.04818"
                           xFract="0.24267536"
                           y3="4.10472"
                           yFract="0.48634123"
                           z3="6.33755"
                           zFract="0.28521827"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="-0.00065"
                           xFract="-0.00007701"
                           y3="4.23165"
                           yFract="0.50138033"
                           z3="4.1758"
                           zFract="0.18792979"/>
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                           xFract="-0.00208057"
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                           yFract="0.50318957"
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                           zFract="0.38409361"/>
                     <atom elementType="O"
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                           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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                           xFract="0.24913744"
                           y3="6.29786"
                           yFract="0.74619194"
                           z3="4.16502"
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                           xFract="0.25515284"
                           y3="6.32819"
                           yFract="0.74978555"
                           z3="8.59999"
                           zFract="0.38703825"/>
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                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
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                     <bond atomRefs2="a34 a64" order="S"/>
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                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
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                     <bond atomRefs2="a40 a72" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.32456"
                           xFract="0.74935545"
                           y3="4.22209"
                           yFract="0.50024763"
                           z3="4.20402"
                           zFract="0.18919982"/>
                     <atom elementType="Ni"
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                           x3="6.31117"
                           xFract="0.74776896"
                           y3="4.23301"
                           yFract="0.50154147"
                           z3="8.44486"
                           zFract="0.38005671"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20959"
                           xFract="0.49876659"
                           y3="6.32069"
                           yFract="0.74889692"
                           z3="8.41912"
                           zFract="0.37889829"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10421"
                           xFract="0.24931398"
                           y3="4.22668"
                           yFract="0.50079147"
                           z3="4.21358"
                           zFract="0.18963006"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11085"
                           xFract="0.25010071"
                           y3="2.10443"
                           yFract="0.24934005"
                           z3="6.36231"
                           zFract="0.28633258"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0239"
                           xFract="0.00283175"
                           y3="6.3191"
                           yFract="0.74870853"
                           z3="8.43328"
                           zFract="0.37953555"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13603"
                           xFract="0.25308412"
                           y3="4.22036"
                           yFract="0.50004265"
                           z3="8.40459"
                           zFract="0.37824437"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00275"
                           xFract="-0.00032583"
                           y3="2.11581"
                           yFract="0.25068839"
                           z3="4.22911"
                           zFract="0.19032898"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03773"
                           xFract="-0.00447038"
                           y3="0.02018"
                           yFract="0.002391"
                           z3="6.40487"
                           zFract="0.28824797"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19748"
                           xFract="0.49733175"
                           y3="6.31705"
                           yFract="0.74846564"
                           z3="4.21848"
                           zFract="0.18985059"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01837"
                           xFract="0.00217654"
                           y3="6.32955"
                           yFract="0.74994668"
                           z3="4.24205"
                           zFract="0.19091134"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24653"
                           xFract="0.50314336"
                           y3="0.05268"
                           yFract="0.00624171"
                           z3="6.40071"
                           zFract="0.28806076"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12445"
                           xFract="0.25171209"
                           y3="6.33352"
                           yFract="0.75041706"
                           z3="6.40727"
                           zFract="0.28835599"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.30953"
                           xFract="0.74757464"
                           y3="-0.04014"
                           yFract="-0.00475592"
                           z3="8.66734"
                           zFract="0.39006931"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25124"
                           xFract="0.50370142"
                           y3="4.21933"
                           yFract="0.49992062"
                           z3="6.33396"
                           zFract="0.28505671"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28894"
                           xFract="0.74513507"
                           y3="2.12607"
                           yFract="0.25190403"
                           z3="6.3862"
                           zFract="0.28740774"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.26118"
                           xFract="0.50487915"
                           y3="2.10875"
                           yFract="0.2498519"
                           z3="8.62183"
                           zFract="0.38802115"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.06272"
                           xFract="-0.00743128"
                           y3="2.11319"
                           yFract="0.25037796"
                           z3="8.46482"
                           zFract="0.380955"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33504"
                           xFract="0.75059716"
                           y3="0.01729"
                           yFract="0.00204858"
                           z3="4.20884"
                           zFract="0.18941674"/>
                     <atom elementType="Zn"
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                           x3="0.00546"
                           xFract="0.00064692"
                           y3="4.22688"
                           yFract="0.50081517"
                           z3="6.34375"
                           zFract="0.2854973"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22381"
                           xFract="0.50045142"
                           y3="2.11838"
                           yFract="0.25099289"
                           z3="4.21132"
                           zFract="0.18952835"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
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                     <bond atomRefs2="a30 a68" order="S"/>
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                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
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                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a72" 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="6.32546"
                           xFract="0.74946209"
                           y3="4.22184"
                           yFract="0.50021801"
                           z3="4.20372"
                           zFract="0.18918632"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31168"
                           xFract="0.74782938"
                           y3="4.23276"
                           yFract="0.50151185"
                           z3="8.44808"
                           zFract="0.38020162"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2094"
                           xFract="0.49874408"
                           y3="6.32073"
                           yFract="0.74890166"
                           z3="8.42105"
                           zFract="0.37898515"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10351"
                           xFract="0.24923104"
                           y3="4.22789"
                           yFract="0.50093483"
                           z3="4.2162"
                           zFract="0.18974797"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11463"
                           xFract="0.25054858"
                           y3="2.10669"
                           yFract="0.24960782"
                           z3="6.36864"
                           zFract="0.28661746"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02103"
                           xFract="0.00249171"
                           y3="6.31939"
                           yFract="0.74874289"
                           z3="8.43849"
                           zFract="0.37977003"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13454"
                           xFract="0.25290758"
                           y3="4.22344"
                           yFract="0.50040758"
                           z3="8.40995"
                           zFract="0.3784856"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00217"
                           xFract="-0.00025711"
                           y3="2.11591"
                           yFract="0.25070024"
                           z3="4.23131"
                           zFract="0.19042799"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.0358"
                           xFract="-0.00424171"
                           y3="0.02126"
                           yFract="0.00251896"
                           z3="6.40689"
                           zFract="0.28833888"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19727"
                           xFract="0.49730687"
                           y3="6.31777"
                           yFract="0.74855095"
                           z3="4.21992"
                           zFract="0.18991539"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01709"
                           xFract="0.00202488"
                           y3="6.33189"
                           yFract="0.75022393"
                           z3="4.24393"
                           zFract="0.19099595"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24625"
                           xFract="0.50311019"
                           y3="0.05317"
                           yFract="0.00629976"
                           z3="6.4009"
                           zFract="0.28806931"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12481"
                           xFract="0.25175474"
                           y3="6.33496"
                           yFract="0.75058768"
                           z3="6.40875"
                           zFract="0.28842259"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.30953"
                           xFract="0.74757464"
                           y3="-0.03893"
                           yFract="-0.00461256"
                           z3="8.66614"
                           zFract="0.3900153"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24948"
                           xFract="0.50349289"
                           y3="4.21763"
                           yFract="0.49971919"
                           z3="6.33845"
                           zFract="0.28525878"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.29021"
                           xFract="0.74528555"
                           y3="2.12487"
                           yFract="0.25176185"
                           z3="6.38438"
                           zFract="0.28732583"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.25958"
                           xFract="0.50468957"
                           y3="2.10878"
                           yFract="0.24985545"
                           z3="8.62477"
                           zFract="0.38815347"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.06204"
                           xFract="-0.00735071"
                           y3="2.11366"
                           yFract="0.25043365"
                           z3="8.47216"
                           zFract="0.38128533"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33465"
                           xFract="0.75055095"
                           y3="0.01735"
                           yFract="0.00205569"
                           z3="4.20744"
                           zFract="0.18935374"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00428"
                           xFract="0.00050711"
                           y3="4.22409"
                           yFract="0.5004846"
                           z3="6.34918"
                           zFract="0.28574167"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22354"
                           xFract="0.50041943"
                           y3="2.11882"
                           yFract="0.25104502"
                           z3="4.21084"
                           zFract="0.18950675"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12779"
                           xFract="0.25210782"
                           y3="-0.01394"
                           yFract="-0.00165166"
                           z3="8.53311"
                           zFract="0.38402835"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.0977"
                           xFract="0.24854265"
                           y3="-0.01784"
                           yFract="-0.00211374"
                           z3="4.27646"
                           zFract="0.19245995"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31944"
                           xFract="0.74874882"
                           y3="6.36261"
                           yFract="0.75386374"
                           z3="6.36213"
                           zFract="0.28632448"/>
                     <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="0.13656"
                           xFract="0.01618009"
                           y3="2.06857"
                           yFract="0.24509123"
                           z3="6.35883"
                           zFract="0.28617597"/>
                     <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="2.12475"
                           xFract="0.25174763"
                           y3="0.10558"
                           yFract="0.01250948"
                           z3="6.40562"
                           zFract="0.28828173"/>
                     <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="0.02549"
                           xFract="0.00302014"
                           y3="0.00008"
                           yFract="0.00000948"
                           z3="4.28796"
                           zFract="0.1929775"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.07552"
                           xFract="-0.00894787"
                           y3="-0.02234"
                           yFract="-0.00264692"
                           z3="8.52687"
                           zFract="0.38374752"/>
                     <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="2.06828"
                           xFract="0.24505687"
                           y3="2.14426"
                           yFract="0.25405924"
                           z3="4.34307"
                           zFract="0.1954577"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.17598"
                           xFract="0.25781754"
                           y3="2.10926"
                           yFract="0.24991232"
                           z3="8.45291"
                           zFract="0.38041899"/>
                     <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="4.06022"
                           xFract="0.48106872"
                           y3="2.12693"
                           yFract="0.25200592"
                           z3="6.26617"
                           zFract="0.28200585"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.31159"
                           xFract="0.74781872"
                           y3="0.0746"
                           yFract="0.00883886"
                           z3="6.25401"
                           zFract="0.2814586"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.18256"
                           xFract="0.49556398"
                           y3="-0.03708"
                           yFract="-0.00439336"
                           z3="4.19674"
                           zFract="0.18887219"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.28824"
                           xFract="0.50808531"
                           y3="-0.09786"
                           yFract="-0.01159479"
                           z3="8.50619"
                           zFract="0.38281683"/>
                     <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="6.36215"
                           xFract="0.75380924"
                           y3="2.17265"
                           yFract="0.25742299"
                           z3="4.23877"
                           zFract="0.19076373"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.27923"
                           xFract="0.7439846"
                           y3="2.21616"
                           yFract="0.2625782"
                           z3="8.54054"
                           zFract="0.38436274"/>
                     <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="0.01202"
                           xFract="0.00142417"
                           y3="6.39045"
                           yFract="0.75716232"
                           z3="6.36255"
                           zFract="0.28634338"/>
                     <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="2.04628"
                           xFract="0.24245024"
                           y3="4.10499"
                           yFract="0.48637322"
                           z3="6.34405"
                           zFract="0.2855108"/>
                     <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="-0.0002"
                           xFract="-0.0000237"
                           y3="4.23115"
                           yFract="0.50132109"
                           z3="4.17761"
                           zFract="0.18801125"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.02349"
                           xFract="-0.00278318"
                           y3="4.24652"
                           yFract="0.50314218"
                           z3="8.54643"
                           zFract="0.38462781"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.1009"
                           xFract="0.2489218"
                           y3="6.30158"
                           yFract="0.7466327"
                           z3="4.16776"
                           zFract="0.18756796"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.14936"
                           xFract="0.25466351"
                           y3="6.32512"
                           yFract="0.7494218"
                           z3="8.60736"
                           zFract="0.38736994"/>
                     <atom elementType="O"
                           id="a71"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.21492"
                           xFract="0.4993981"
                           y3="6.36985"
                           yFract="0.75472156"
                           z3="6.30919"
                           zFract="0.28394194"/>
                     <atom elementType="O"
                           id="a73"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.4239"
                           xFract="0.76112559"
                           y3="4.17197"
                           yFract="0.49430924"
                           z3="6.35332"
                           zFract="0.28592799"/>
                     <atom elementType="O"
                           id="a75"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.21706"
                           xFract="0.49965166"
                           y3="4.25511"
                           yFract="0.50415995"
                           z3="4.17092"
                           zFract="0.18771017"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.26116"
                           xFract="0.50487678"
                           y3="4.3135"
                           yFract="0.5110782"
                           z3="8.43914"
                           zFract="0.37979928"/>
                     <atom elementType="O"
                           id="a78"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.33484"
                           xFract="0.75057346"
                           y3="6.28951"
                           yFract="0.74520261"
                           z3="4.20105"
                           zFract="0.18906616"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.30063"
                           xFract="0.74652014"
                           y3="6.22847"
                           yFract="0.73797038"
                           z3="8.4700"
                           zFract="0.38118812"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a79" order="S"/>
                     <bond atomRefs2="a1 a73" order="S"/>
                     <bond atomRefs2="a1 a76" order="S"/>
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                     <bond atomRefs2="a7 a49" order="S"/>
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                     <bond atomRefs2="a8 a50" order="S"/>
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                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a79" order="S"/>
                     <bond atomRefs2="a16 a72" order="S"/>
                     <bond atomRefs2="a16 a71" order="S"/>
                     <bond atomRefs2="a16 a76" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a69" order="S"/>
                     <bond atomRefs2="a17 a66" order="S"/>
                     <bond atomRefs2="a17 a65" order="S"/>
                     <bond atomRefs2="a17 a61" order="S"/>
                     <bond atomRefs2="a17 a63" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a41" order="S"/>
                     <bond atomRefs2="a18 a79" order="S"/>
                     <bond atomRefs2="a18 a71" order="S"/>
                     <bond atomRefs2="a18 a78" order="S"/>
                     <bond atomRefs2="a18 a73" order="S"/>
                     <bond atomRefs2="a19 a66" order="S"/>
                     <bond atomRefs2="a19 a62" order="S"/>
                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a19 a61" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a55" 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 a60" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a41" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a72" 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">0.007 0.009 0.015 0.010 0.010 0.005 0.005 -0.001 0.005 0.012 -0.000 0.002 0.003 -0.000 -0.000 0.000 0.001 -0.000 0.001 0.000 -0.004 0.005 0.002 -0.004 0.004 -0.002 0.006 0.003 -0.004 0.003 0.000 0.009 0.003 -0.002 -0.002 0.007 -0.001 -0.002 0.006 -0.002 0.000 -0.001 0.010 -0.001 0.004 -0.000 0.002 0.003 0.003 -0.003 0.011 -0.004 0.004 0.003 0.004 0.004 -0.001 0.001 0.006 0.002 0.004 0.007 0.010 0.003 0.003 0.010 0.006 0.005 0.005 0.009 0.009 0.006 0.012 0.014 0.003 0.012 0.003 0.003 0.004 0.008</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.010 0.008 0.011 0.005 0.009 0.002 0.006 0.002 0.003 0.013 0.001 0.003 0.003 -0.000 -0.001 0.001 0.001 0.002 0.003 -0.001 -0.003 0.004 0.002 -0.003 0.004 -0.001 0.004 0.004 -0.002 0.005 0.000 0.004 0.006 -0.002 -0.002 0.007 0.000 -0.003 0.009 0.003 0.055 0.008 0.128 0.000 -0.045 -0.009 -0.003 0.041 0.075 -0.056 0.149 -0.043 0.034 0.051 0.070 0.052 -0.050 0.020 0.156 0.001 0.060 0.109 0.160 0.044 0.023 0.090 0.057 0.051 0.073 0.100 0.066 0.078 0.181 0.172 0.031 0.071 -0.046 0.022 0.062 0.037</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.469 1.144 1.114 1.144 1.495 1.220 1.440 -0.423 1.337 1.379 0.001 0.001 0.001 -0.000 -0.000 0.001 -0.000 0.001 0.001 -0.001 0.268 -0.333 -0.419 0.386 -0.308 0.552 -0.283 -0.493 0.465 -0.258 -0.006 -0.003 0.006 -0.000 0.000 0.006 0.002 -0.004 0.013 0.011 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.485 1.161 1.140 1.159 1.514 1.228 1.451 -0.423 1.345 1.403 0.002 0.006 0.006 -0.001 -0.002 0.002 0.001 0.003 0.006 -0.001 0.261 -0.325 -0.415 0.379 -0.300 0.548 -0.272 -0.485 0.459 -0.250 -0.005 0.011 0.015 -0.004 -0.003 0.019 0.001 -0.009 0.028 0.012 0.055 0.007 0.137 -0.001 -0.041 -0.010 -0.002 0.044 0.077 -0.059 0.161 -0.047 0.038 0.054 0.074 0.057 -0.051 0.021 0.162 0.003 0.064 0.117 0.170 0.047 0.027 0.099 0.063 0.057 0.078 0.109 0.075 0.084 0.193 0.187 0.034 0.083 -0.043 0.024 0.066 0.045</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.293</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.191</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.924</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">13.408</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.91419037</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.90698613</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.91058825</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3501</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1334025E-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="6.32546"
                        xFract="0.74946209"
                        y3="4.22184"
                        yFract="0.50021801"
                        z3="4.20372"
                        zFract="0.18918632"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.31168"
                        xFract="0.74782938"
                        y3="4.23276"
                        yFract="0.50151185"
                        z3="8.44808"
                        zFract="0.38020162"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2094"
                        xFract="0.49874408"
                        y3="6.32073"
                        yFract="0.74890166"
                        z3="8.42105"
                        zFract="0.37898515"/>
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                  <bond atomRefs2="a16 a79" order="S"/>
                  <bond atomRefs2="a16 a72" order="S"/>
                  <bond atomRefs2="a16 a71" order="S"/>
                  <bond atomRefs2="a16 a76" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a69" order="S"/>
                  <bond atomRefs2="a17 a66" order="S"/>
                  <bond atomRefs2="a17 a65" order="S"/>
                  <bond atomRefs2="a17 a61" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a79" order="S"/>
                  <bond atomRefs2="a18 a71" order="S"/>
                  <bond atomRefs2="a18 a78" order="S"/>
                  <bond atomRefs2="a18 a73" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a19 a62" order="S"/>
                  <bond atomRefs2="a19 a69" order="S"/>
                  <bond atomRefs2="a19 a61" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a57" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a20 a56" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a62" order="S"/>
                  <bond atomRefs2="a21 a72" order="S"/>
                  <bond atomRefs2="a22 a57" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a74" order="S"/>
                  <bond atomRefs2="a23 a77" order="S"/>
                  <bond atomRefs2="a23 a72" order="S"/>
                  <bond atomRefs2="a23 a76" order="S"/>
                  <bond atomRefs2="a24 a74" order="S"/>
                  <bond atomRefs2="a24 a60" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a55" 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 a60" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a63" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a68" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a30 a65" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a75" order="S"/>
                  <bond atomRefs2="a31 a78" order="S"/>
                  <bond atomRefs2="a31 a73" order="S"/>
                  <bond atomRefs2="a31 a75" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a67" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a34 a66" order="S"/>
                  <bond atomRefs2="a34 a67" order="S"/>
                  <bond atomRefs2="a34 a62" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a35 a52" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a76" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a58" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a37 a75" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a56" order="S"/>
                  <bond atomRefs2="a40 a74" order="S"/>
                  <bond atomRefs2="a40 a79" order="S"/>
                  <bond atomRefs2="a40 a80" order="S"/>
                  <bond atomRefs2="a40 a72" 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>
</module>
