<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-04-01T14:01:45.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        zFract="0.0000"/>
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                        zFract="0.09495"/>
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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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                        z3="0.0000"
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                        y3="0.03840511"
                        yFract="0.00455037"
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                        y3="4.15876057"
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                        yFract="0.7505834"
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                        y3="0.0081975"
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                  <bond atomRefs2="a35 a72" order="S"/>
                  <bond atomRefs2="a36 a70" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
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                  <bond atomRefs2="a37 a44" order="S"/>
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                  <bond atomRefs2="a39 a72" order="S"/>
                  <bond atomRefs2="a39 a80" order="S"/>
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                  <bond atomRefs2="a40 a51" order="S"/>
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                  <bond atomRefs2="a40 a75" order="S"/>
                  <bond atomRefs2="a40 a48" 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>
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            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <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 dictRef="cc:userDefinedModule" id="otherComponents">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a4"
                           x3="2.08702"
                           xFract="0.24727725"
                           y3="4.2106"
                           yFract="0.49888626"
                           z3="4.23251"
                           zFract="0.190482"/>
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                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
                           x3="2.10673"
                           xFract="0.24961256"
                           y3="2.12001"
                           yFract="0.25118602"
                           z3="6.3325"
                           zFract="0.284991"/>
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                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a9"
                           x3="8.43523"
                           xFract="0.99943483"
                           y3="2.12564"
                           yFract="0.25185308"
                           z3="8.43111"
                           zFract="0.37943789"/>
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                           id="a10"
                           x3="6.32617"
                           xFract="0.74954621"
                           y3="2.1000"
                           yFract="0.24881517"
                           z3="6.31787"
                           zFract="0.28433258"/>
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                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a13"
                           x3="6.3402"
                           xFract="0.75120853"
                           y3="0.03841"
                           yFract="0.00455095"
                           z3="8.40888"
                           zFract="0.37843744"/>
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                           id="a14"
                           x3="0.02375"
                           xFract="0.00281398"
                           y3="2.13055"
                           yFract="0.25243483"
                           z3="4.23316"
                           zFract="0.19051125"/>
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                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a16"
                           x3="0.00989"
                           xFract="0.0011718"
                           y3="6.30626"
                           yFract="0.7471872"
                           z3="8.53412"
                           zFract="0.38407381"/>
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                           id="a17"
                           x3="4.20812"
                           xFract="0.49859242"
                           y3="4.15876"
                           yFract="0.49274408"
                           z3="6.33305"
                           zFract="0.28501575"/>
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                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a19"
                           x3="6.33794"
                           xFract="0.75094076"
                           y3="0.00382"
                           yFract="0.00045261"
                           z3="4.22371"
                           zFract="0.19008596"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="0.00686"
                           xFract="0.0008128"
                           y3="6.33492"
                           yFract="0.75058294"
                           z3="4.26267"
                           zFract="0.19183933"/>
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                           id="a22"
                           x3="0.00325"
                           xFract="0.00038507"
                           y3="8.43679"
                           yFract="0.99961967"
                           z3="6.37195"
                           zFract="0.28676643"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="4.24321"
                           xFract="0.50275"
                           y3="2.12159"
                           yFract="0.25137322"
                           z3="4.17501"
                           zFract="0.18789424"/>
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                           id="a25"
                           x3="6.36079"
                           xFract="0.7536481"
                           y3="4.24966"
                           yFract="0.50351422"
                           z3="4.17201"
                           zFract="0.18775923"/>
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                           id="a26"
                           x3="4.22492"
                           xFract="0.50058294"
                           y3="6.32558"
                           yFract="0.7494763"
                           z3="4.23132"
                           zFract="0.19042844"/>
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                           id="a27"
                           x3="8.42546"
                           xFract="0.99827725"
                           y3="4.19735"
                           yFract="0.49731635"
                           z3="6.39788"
                           zFract="0.28793339"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.21067"
                           xFract="0.49889455"
                           y3="2.11351"
                           yFract="0.25041588"
                           z3="8.59989"
                           zFract="0.38703375"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.12934"
                           xFract="0.25229147"
                           y3="0.0082"
                           yFract="0.00097156"
                           z3="4.21511"
                           zFract="0.18969892"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35053"
                           xFract="0.75243246"
                           y3="6.30178"
                           yFract="0.7466564"
                           z3="6.33081"
                           zFract="0.28491494"/>
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                           id="a33"
                           x3="6.35556"
                           xFract="0.75302844"
                           y3="4.2146"
                           yFract="0.49936019"
                           z3="8.48477"
                           zFract="0.38185284"/>
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                           id="a34"
                           x3="2.09108"
                           xFract="0.24775829"
                           y3="0.02145"
                           yFract="0.00254147"
                           z3="8.50033"
                           zFract="0.38255311"/>
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                           id="a35"
                           x3="2.09536"
                           xFract="0.2482654"
                           y3="6.3246"
                           yFract="0.74936019"
                           z3="6.35237"
                           zFract="0.28588524"/>
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                           id="a36"
                           x3="2.08028"
                           xFract="0.24647867"
                           y3="4.19475"
                           yFract="0.49700829"
                           z3="8.53524"
                           zFract="0.38412421"/>
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                           xFract="0.49782109"
                           y3="0.04417"
                           yFract="0.00523341"
                           z3="6.39113"
                           zFract="0.28762961"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a39"
                           x3="4.21765"
                           xFract="0.49972156"
                           y3="6.32509"
                           yFract="0.74941825"
                           z3="8.51444"
                           zFract="0.38318812"/>
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                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           z3="0.0000"
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                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.08623"
                           xFract="0.24718365"
                           y3="4.20909"
                           yFract="0.49870735"
                           z3="4.21545"
                           zFract="0.18971422"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11789"
                           xFract="0.25093483"
                           y3="2.11814"
                           yFract="0.25096445"
                           z3="6.35087"
                           zFract="0.28581773"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43489"
                           xFract="0.99939455"
                           y3="2.12767"
                           yFract="0.2520936"
                           z3="8.42513"
                           zFract="0.37916877"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32129"
                           xFract="0.74896801"
                           y3="2.10984"
                           yFract="0.24998104"
                           z3="6.30641"
                           zFract="0.28381683"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3391"
                           xFract="0.7510782"
                           y3="0.05021"
                           yFract="0.00594905"
                           z3="8.39884"
                           zFract="0.3779856"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01466"
                           xFract="0.00173697"
                           y3="2.13244"
                           yFract="0.25265877"
                           z3="4.23937"
                           zFract="0.19079073"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00781"
                           xFract="0.00092536"
                           y3="6.30501"
                           yFract="0.7470391"
                           z3="8.52833"
                           zFract="0.38381323"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21511"
                           xFract="0.49942062"
                           y3="4.15556"
                           yFract="0.49236493"
                           z3="6.33539"
                           zFract="0.28512106"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33751"
                           xFract="0.75088981"
                           y3="0.0133"
                           yFract="0.00157583"
                           z3="4.26148"
                           zFract="0.19178578"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00899"
                           xFract="0.00106517"
                           y3="6.33474"
                           yFract="0.75056161"
                           z3="4.2596"
                           zFract="0.19170117"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00095"
                           xFract="-0.00011256"
                           y3="0.00075"
                           yFract="0.00008886"
                           z3="6.37233"
                           zFract="0.28678353"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24272"
                           xFract="0.50269194"
                           y3="2.12036"
                           yFract="0.25122749"
                           z3="4.18274"
                           zFract="0.18824212"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36123"
                           xFract="0.75370024"
                           y3="4.23279"
                           yFract="0.5015154"
                           z3="4.1939"
                           zFract="0.18874437"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2243"
                           xFract="0.50050948"
                           y3="6.32544"
                           yFract="0.74945972"
                           z3="4.23007"
                           zFract="0.19037219"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.4224"
                           xFract="0.99791469"
                           y3="4.19436"
                           yFract="0.49696209"
                           z3="6.39701"
                           zFract="0.28789424"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2135"
                           xFract="0.49922986"
                           y3="2.11528"
                           yFract="0.25062559"
                           z3="8.59462"
                           zFract="0.38679658"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.12472"
                           xFract="0.25174408"
                           y3="0.01457"
                           yFract="0.0017263"
                           z3="4.2095"
                           zFract="0.18944644"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34643"
                           xFract="0.75194668"
                           y3="6.30096"
                           yFract="0.74655924"
                           z3="6.33745"
                           zFract="0.28521377"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35503"
                           xFract="0.75296564"
                           y3="4.20579"
                           yFract="0.49831635"
                           z3="8.48096"
                           zFract="0.38168137"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09117"
                           xFract="0.24776896"
                           y3="0.02532"
                           yFract="0.0030"
                           z3="8.5019"
                           zFract="0.38262376"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09655"
                           xFract="0.2484064"
                           y3="6.3175"
                           yFract="0.74851896"
                           z3="6.35881"
                           zFract="0.28617507"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08033"
                           xFract="0.2464846"
                           y3="4.19234"
                           yFract="0.49672275"
                           z3="8.53023"
                           zFract="0.38389874"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21162"
                           xFract="0.49900711"
                           y3="0.04299"
                           yFract="0.0050936"
                           z3="6.39186"
                           zFract="0.28766247"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22036"
                           xFract="0.50004265"
                           y3="6.32251"
                           yFract="0.74911256"
                           z3="8.5134"
                           zFract="0.38314131"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.02967"
                           xFract="0.0035154"
                           y3="2.17387"
                           yFract="0.25756754"
                           z3="6.36317"
                           zFract="0.28637129"/>
                     <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="2.12093"
                           xFract="0.25129502"
                           y3="0.00601"
                           yFract="0.00071209"
                           z3="6.32893"
                           zFract="0.28483033"/>
                     <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="0.00484"
                           xFract="0.00057346"
                           y3="0.01018"
                           yFract="0.00120616"
                           z3="4.21599"
                           zFract="0.18973852"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42521"
                           xFract="0.99824763"
                           y3="0.02573"
                           yFract="0.00304858"
                           z3="8.58489"
                           zFract="0.38635869"/>
                     <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="2.02928"
                           xFract="0.24043602"
                           y3="2.18159"
                           yFract="0.25848223"
                           z3="4.31062"
                           zFract="0.1939973"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.02649"
                           xFract="0.24010545"
                           y3="2.11177"
                           yFract="0.25020972"
                           z3="8.41603"
                           zFract="0.37875923"/>
                     <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="4.18633"
                           xFract="0.49601066"
                           y3="2.11564"
                           yFract="0.25066825"
                           z3="6.19502"
                           zFract="0.27880378"/>
                     <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"
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                           xFract="0.74782464"
                           y3="0.0455"
                           yFract="0.005391"
                           z3="6.32948"
                           zFract="0.28485509"/>
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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="0.50224171"
                           y3="8.4339"
                           yFract="0.99927725"
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                           zFract="0.18742439"/>
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                           xFract="0.50134953"
                           y3="0.1044"
                           yFract="0.01236967"
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                           zFract="0.38581998"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.76380806"
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                           yFract="0.24664929"
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                           id="a60"
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                           xFract="0.75917891"
                           y3="2.11341"
                           yFract="0.25040403"
                           z3="8.3701"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.99925355"
                           y3="6.23421"
                           yFract="0.73865047"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.08504"
                           xFract="0.24704265"
                           y3="4.19257"
                           yFract="0.49675"
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                           zFract="0.28460531"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.15605"
                           xFract="0.01848934"
                           y3="4.22573"
                           yFract="0.50067891"
                           z3="4.0779"
                           zFract="0.18352385"/>
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                           x3="8.43168"
                           xFract="0.99901422"
                           y3="4.17441"
                           yFract="0.49459834"
                           z3="8.79227"
                           zFract="0.39569172"/>
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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="0.24706043"
                           y3="6.26111"
                           yFract="0.74183768"
                           z3="4.20116"
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                           xFract="0.25352607"
                           y3="6.3232"
                           yFract="0.74919431"
                           z3="8.5906"
                           zFract="0.38661566"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.50113863"
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                     <bond atomRefs2="a32 a62" order="S"/>
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                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a34 a50" order="S"/>
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                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
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                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
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                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.08542"
                           xFract="0.24708768"
                           y3="4.20753"
                           yFract="0.49852251"
                           z3="4.1979"
                           zFract="0.18892439"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12936"
                           xFract="0.25229384"
                           y3="2.11622"
                           yFract="0.25073697"
                           z3="6.36975"
                           zFract="0.28666742"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43453"
                           xFract="0.9993519"
                           y3="2.12976"
                           yFract="0.25234123"
                           z3="8.41898"
                           zFract="0.37889199"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31628"
                           xFract="0.74837441"
                           y3="2.11995"
                           yFract="0.25117891"
                           z3="6.29464"
                           zFract="0.28328713"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33796"
                           xFract="0.75094313"
                           y3="0.06236"
                           yFract="0.00738863"
                           z3="8.38852"
                           zFract="0.37752115"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00532"
                           xFract="0.00063033"
                           y3="2.13439"
                           yFract="0.25288981"
                           z3="4.24577"
                           zFract="0.19107876"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00567"
                           xFract="0.0006718"
                           y3="6.30373"
                           yFract="0.74688744"
                           z3="8.52237"
                           zFract="0.383545"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2223"
                           xFract="0.50027251"
                           y3="4.15227"
                           yFract="0.49197512"
                           z3="6.33778"
                           zFract="0.28522862"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33708"
                           xFract="0.75083886"
                           y3="0.02305"
                           yFract="0.00273104"
                           z3="4.30034"
                           zFract="0.19353465"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01118"
                           xFract="0.00132464"
                           y3="6.33455"
                           yFract="0.7505391"
                           z3="4.25643"
                           zFract="0.19155851"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00527"
                           xFract="-0.00062441"
                           y3="0.00482"
                           yFract="0.00057109"
                           z3="6.37273"
                           zFract="0.28680153"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24222"
                           xFract="0.5026327"
                           y3="2.11909"
                           yFract="0.25107701"
                           z3="4.19069"
                           zFract="0.18859991"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36167"
                           xFract="0.75375237"
                           y3="4.21543"
                           yFract="0.49945853"
                           z3="4.21642"
                           zFract="0.18975788"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22366"
                           xFract="0.50043365"
                           y3="6.32529"
                           yFract="0.74944194"
                           z3="4.22879"
                           zFract="0.19031458"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.41926"
                           xFract="0.99754265"
                           y3="4.19128"
                           yFract="0.49659716"
                           z3="6.39612"
                           zFract="0.28785419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2164"
                           xFract="0.49957346"
                           y3="2.11711"
                           yFract="0.25084242"
                           z3="8.58919"
                           zFract="0.38655221"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11996"
                           xFract="0.25118009"
                           y3="0.02113"
                           yFract="0.00250355"
                           z3="4.20374"
                           zFract="0.18918722"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34222"
                           xFract="0.75144787"
                           y3="6.30012"
                           yFract="0.74645972"
                           z3="6.34429"
                           zFract="0.2855216"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35449"
                           xFract="0.75290166"
                           y3="4.19673"
                           yFract="0.49724289"
                           z3="8.47704"
                           zFract="0.38150495"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09126"
                           xFract="0.24777962"
                           y3="0.0293"
                           yFract="0.00347156"
                           z3="8.50353"
                           zFract="0.38269712"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09776"
                           xFract="0.24854976"
                           y3="6.31019"
                           yFract="0.74765284"
                           z3="6.36544"
                           zFract="0.28647345"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08039"
                           xFract="0.24649171"
                           y3="4.18986"
                           yFract="0.49642891"
                           z3="8.52507"
                           zFract="0.38366652"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22192"
                           xFract="0.50022749"
                           y3="0.04179"
                           yFract="0.00495142"
                           z3="6.39261"
                           zFract="0.28769622"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22314"
                           xFract="0.50037204"
                           y3="6.31985"
                           yFract="0.74879739"
                           z3="8.51232"
                           zFract="0.38309271"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.02194"
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                     <bond atomRefs2="a19 a59" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a21 a69" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a23 a46" order="S"/>
                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a41" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.08678"
                           xFract="0.24724882"
                           y3="4.20805"
                           yFract="0.49858412"
                           z3="4.21534"
                           zFract="0.18970927"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11921"
                           xFract="0.25109123"
                           y3="2.11736"
                           yFract="0.25087204"
                           z3="6.35982"
                           zFract="0.28622052"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43218"
                           xFract="0.99907346"
                           y3="2.12756"
                           yFract="0.25208057"
                           z3="8.43378"
                           zFract="0.37955806"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3179"
                           xFract="0.74856635"
                           y3="2.11266"
                           yFract="0.25031517"
                           z3="6.30849"
                           zFract="0.28391044"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33939"
                           xFract="0.75111256"
                           y3="0.05145"
                           yFract="0.00609597"
                           z3="8.39978"
                           zFract="0.3780279"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01389"
                           xFract="0.00164573"
                           y3="2.13039"
                           yFract="0.25241588"
                           z3="4.24551"
                           zFract="0.19106706"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00353"
                           xFract="0.00041825"
                           y3="6.30473"
                           yFract="0.74700592"
                           z3="8.52962"
                           zFract="0.38387129"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21462"
                           xFract="0.49936256"
                           y3="4.16503"
                           yFract="0.49348697"
                           z3="6.34267"
                           zFract="0.28544869"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33995"
                           xFract="0.75117891"
                           y3="0.01412"
                           yFract="0.00167299"
                           z3="4.25804"
                           zFract="0.19163096"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00472"
                           xFract="0.00055924"
                           y3="6.33642"
                           yFract="0.75076066"
                           z3="4.2606"
                           zFract="0.19174617"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00099"
                           xFract="-0.0001173"
                           y3="0.00013"
                           yFract="0.0000154"
                           z3="6.37559"
                           zFract="0.28693024"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24021"
                           xFract="0.50239455"
                           y3="2.1174"
                           yFract="0.25087678"
                           z3="4.1865"
                           zFract="0.18841134"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36277"
                           xFract="0.7538827"
                           y3="4.22084"
                           yFract="0.50009953"
                           z3="4.20938"
                           zFract="0.18944104"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22469"
                           xFract="0.50055569"
                           y3="6.32709"
                           yFract="0.74965521"
                           z3="4.23131"
                           zFract="0.19042799"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.4242"
                           xFract="0.99812796"
                           y3="4.19699"
                           yFract="0.4972737"
                           z3="6.40018"
                           zFract="0.2880369"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2194"
                           xFract="0.49992891"
                           y3="2.11465"
                           yFract="0.25055095"
                           z3="8.59418"
                           zFract="0.38677678"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11946"
                           xFract="0.25112085"
                           y3="0.02006"
                           yFract="0.00237678"
                           z3="4.21315"
                           zFract="0.18961071"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34308"
                           xFract="0.75154976"
                           y3="6.30362"
                           yFract="0.74687441"
                           z3="6.34486"
                           zFract="0.28554725"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35474"
                           xFract="0.75293128"
                           y3="4.20043"
                           yFract="0.49768128"
                           z3="8.48715"
                           zFract="0.38195995"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09129"
                           xFract="0.24778318"
                           y3="0.02232"
                           yFract="0.00264455"
                           z3="8.50557"
                           zFract="0.38278893"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09823"
                           xFract="0.24860545"
                           y3="6.31394"
                           yFract="0.74809716"
                           z3="6.36969"
                           zFract="0.28666472"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07997"
                           xFract="0.24644194"
                           y3="4.19484"
                           yFract="0.49701896"
                           z3="8.5306"
                           zFract="0.38391539"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21325"
                           xFract="0.49920024"
                           y3="0.03453"
                           yFract="0.00409123"
                           z3="6.39761"
                           zFract="0.28792124"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22418"
                           xFract="0.50049526"
                           y3="6.32069"
                           yFract="0.74889692"
                           z3="8.51486"
                           zFract="0.38320702"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.01712"
                           xFract="0.00202844"
                           y3="2.17533"
                           yFract="0.25774052"
                           z3="6.36673"
                           zFract="0.2865315"/>
                     <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="2.12068"
                           xFract="0.2512654"
                           y3="0.00459"
                           yFract="0.00054384"
                           z3="6.32491"
                           zFract="0.28464941"/>
                     <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="0.00744"
                           xFract="0.00088152"
                           y3="0.00804"
                           yFract="0.00095261"
                           z3="4.21928"
                           zFract="0.18988659"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42829"
                           xFract="0.99861256"
                           y3="0.03102"
                           yFract="0.00367536"
                           z3="8.57679"
                           zFract="0.38599415"/>
                     <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="2.0262"
                           xFract="0.24007109"
                           y3="2.18389"
                           yFract="0.25875474"
                           z3="4.31278"
                           zFract="0.19409451"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.03082"
                           xFract="0.24061848"
                           y3="2.11145"
                           yFract="0.2501718"
                           z3="8.42472"
                           zFract="0.37915032"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.19534"
                           xFract="0.4970782"
                           y3="2.11598"
                           yFract="0.25070853"
                           z3="6.18875"
                           zFract="0.2785216"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.31137"
                           xFract="0.74779265"
                           y3="0.01465"
                           yFract="0.00173578"
                           z3="6.33491"
                           zFract="0.28509946"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50187322"
                           y3="8.4335"
                           yFract="0.99922986"
                           z3="4.16121"
                           zFract="0.18727318"/>
                     <atom elementType="O"
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                           xFract="0.50080332"
                           y3="0.10471"
                           yFract="0.0124064"
                           z3="8.56303"
                           zFract="0.38537489"/>
                     <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"
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                           x3="6.44344"
                           xFract="0.76344076"
                           y3="2.0836"
                           yFract="0.24687204"
                           z3="4.19213"
                           zFract="0.18866472"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.40464"
                           xFract="0.7588436"
                           y3="2.11429"
                           yFract="0.25050829"
                           z3="8.4057"
                           zFract="0.37829433"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="8.43983"
                           xFract="0.99997986"
                           y3="6.22946"
                           yFract="0.73808768"
                           z3="6.49858"
                           zFract="0.29246535"/>
                     <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="2.0893"
                           xFract="0.24754739"
                           y3="4.19117"
                           yFract="0.49658412"
                           z3="6.32157"
                           zFract="0.2844991"/>
                     <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="0.15599"
                           xFract="0.01848223"
                           y3="4.22792"
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                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
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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="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="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.08723"
                           xFract="0.24730213"
                           y3="4.20762"
                           yFract="0.49853318"
                           z3="4.21766"
                           zFract="0.18981368"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                     <atom elementType="Ni"
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                           x3="2.11846"
                           xFract="0.25100237"
                           y3="2.11714"
                           yFract="0.25084597"
                           z3="6.36279"
                           zFract="0.28635419"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.99888152"
                           y3="2.12721"
                           yFract="0.2520391"
                           z3="8.43998"
                           zFract="0.37983708"/>
                     <atom elementType="Ni"
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                           x3="6.31648"
                           xFract="0.7483981"
                           y3="2.11303"
                           yFract="0.250359"
                           z3="6.31137"
                           zFract="0.28404005"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.33972"
                           xFract="0.75115166"
                           y3="0.05055"
                           yFract="0.00598934"
                           z3="8.40176"
                           zFract="0.37811701"/>
                     <atom elementType="Mg"
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                           xFract="0.00174052"
                           y3="2.12885"
                           yFract="0.25223341"
                           z3="4.24845"
                           zFract="0.19119937"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00116"
                           xFract="0.00013744"
                           y3="6.30474"
                           yFract="0.74700711"
                           z3="8.53122"
                           zFract="0.38394329"/>
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                           id="a17"
                           x3="4.21334"
                           xFract="0.4992109"
                           y3="4.17135"
                           yFract="0.49423578"
                           z3="6.34686"
                           zFract="0.28563726"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34152"
                           xFract="0.75136493"
                           y3="0.0133"
                           yFract="0.00157583"
                           z3="4.25062"
                           zFract="0.19129703"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00178"
                           xFract="0.0002109"
                           y3="6.33749"
                           yFract="0.75088744"
                           z3="4.26165"
                           zFract="0.19179343"/>
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                           x3="-0.00043"
                           xFract="-0.00005095"
                           y3="-0.00082"
                           yFract="-0.00009716"
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                           zFract="0.2870189"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.50221801"
                           y3="2.11574"
                           yFract="0.25068009"
                           z3="4.18775"
                           zFract="0.1884676"/>
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                           y3="4.21579"
                           yFract="0.49950118"
                           z3="4.2159"
                           zFract="0.18973447"/>
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                           xFract="0.50059479"
                           y3="6.32813"
                           yFract="0.74977844"
                           z3="4.23225"
                           zFract="0.1904703"/>
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                           x3="8.42575"
                           xFract="0.99831161"
                           y3="4.19904"
                           yFract="0.49751659"
                           z3="6.40227"
                           zFract="0.28813096"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.22266"
                           xFract="0.50031517"
                           y3="2.1140"
                           yFract="0.25047393"
                           z3="8.59465"
                           zFract="0.38679793"/>
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                           x3="2.11685"
                           xFract="0.25081161"
                           y3="0.02257"
                           yFract="0.00267417"
                           z3="4.2162"
                           zFract="0.18974797"/>
                     <atom elementType="Zn"
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                           x3="6.34157"
                           xFract="0.75137085"
                           y3="6.30538"
                           yFract="0.74708294"
                           z3="6.34853"
                           zFract="0.28571242"/>
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                           xFract="0.75291943"
                           y3="4.19834"
                           yFract="0.49743365"
                           z3="8.49152"
                           zFract="0.38215662"/>
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                           xFract="0.24779147"
                           y3="0.01992"
                           yFract="0.00236019"
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                           zFract="0.38288119"/>
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                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
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                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.08962"
                           xFract="0.24758531"
                           y3="4.21211"
                           yFract="0.49906517"
                           z3="4.22334"
                           zFract="0.19006931"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11703"
                           xFract="0.25083294"
                           y3="2.11634"
                           yFract="0.25075118"
                           z3="6.36259"
                           zFract="0.28634518"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43793"
                           xFract="0.99975474"
                           y3="2.12488"
                           yFract="0.25176303"
                           z3="8.4559"
                           zFract="0.38055356"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31588"
                           xFract="0.74832701"
                           y3="2.11575"
                           yFract="0.25068128"
                           z3="6.31764"
                           zFract="0.28432223"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34028"
                           xFract="0.75121801"
                           y3="0.04692"
                           yFract="0.00555924"
                           z3="8.41379"
                           zFract="0.37865842"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01548"
                           xFract="0.00183412"
                           y3="2.12852"
                           yFract="0.25219431"
                           z3="4.24898"
                           zFract="0.19122322"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00201"
                           xFract="-0.00023815"
                           y3="6.30385"
                           yFract="0.74690166"
                           z3="8.52955"
                           zFract="0.38386814"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20652"
                           xFract="0.49840284"
                           y3="4.17645"
                           yFract="0.49484005"
                           z3="6.34545"
                           zFract="0.28557381"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34207"
                           xFract="0.75143009"
                           y3="0.00649"
                           yFract="0.00076896"
                           z3="4.22632"
                           zFract="0.19020342"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.00097"
                           xFract="-0.00011493"
                           y3="6.33528"
                           yFract="0.75062559"
                           z3="4.26194"
                           zFract="0.19180648"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00449"
                           xFract="0.00053199"
                           y3="-0.00335"
                           yFract="-0.00039692"
                           z3="6.37982"
                           zFract="0.28712061"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23276"
                           xFract="0.50151185"
                           y3="2.11367"
                           yFract="0.25043483"
                           z3="4.18284"
                           zFract="0.18824662"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36485"
                           xFract="0.75412915"
                           y3="4.21303"
                           yFract="0.49917417"
                           z3="4.20994"
                           zFract="0.18946625"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22355"
                           xFract="0.50042062"
                           y3="6.32884"
                           yFract="0.74986256"
                           z3="4.22745"
                           zFract="0.19025428"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.43135"
                           xFract="0.99897512"
                           y3="4.19847"
                           yFract="0.49744905"
                           z3="6.4060"
                           zFract="0.28829883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22298"
                           xFract="0.50035308"
                           y3="2.1148"
                           yFract="0.25056872"
                           z3="8.59794"
                           zFract="0.38694599"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11636"
                           xFract="0.25075355"
                           y3="0.02488"
                           yFract="0.00294787"
                           z3="4.22402"
                           zFract="0.19009991"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3425"
                           xFract="0.75148104"
                           y3="6.31211"
                           yFract="0.74788033"
                           z3="6.34588"
                           zFract="0.28559316"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3543"
                           xFract="0.75287915"
                           y3="4.19587"
                           yFract="0.497141"
                           z3="8.50368"
                           zFract="0.38270387"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.0918"
                           xFract="0.2478436"
                           y3="0.02001"
                           yFract="0.00237085"
                           z3="8.50927"
                           zFract="0.38295545"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09668"
                           xFract="0.2484218"
                           y3="6.31425"
                           yFract="0.74813389"
                           z3="6.38029"
                           zFract="0.28714176"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08099"
                           xFract="0.2465628"
                           y3="4.19481"
                           yFract="0.4970154"
                           z3="8.53621"
                           zFract="0.38416787"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20534"
                           xFract="0.49826303"
                           y3="0.02544"
                           yFract="0.00301422"
                           z3="6.40163"
                           zFract="0.28810216"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22801"
                           xFract="0.50094905"
                           y3="6.3177"
                           yFract="0.74854265"
                           z3="8.5212"
                           zFract="0.38349235"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01342"
                           xFract="-0.00159005"
                           y3="2.18202"
                           yFract="0.25853318"
                           z3="6.3731"
                           zFract="0.28681818"/>
                     <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="2.12152"
                           xFract="0.25136493"
                           y3="0.00882"
                           yFract="0.00104502"
                           z3="6.32582"
                           zFract="0.28469037"/>
                     <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="0.00413"
                           xFract="0.00048934"
                           y3="0.00944"
                           yFract="0.00111848"
                           z3="4.22675"
                           zFract="0.19022277"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42815"
                           xFract="0.99859597"
                           y3="0.03542"
                           yFract="0.00419668"
                           z3="8.56546"
                           zFract="0.38548425"/>
                     <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"
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                           x3="2.02391"
                           xFract="0.23979976"
                           y3="2.18462"
                           yFract="0.25884123"
                           z3="4.32234"
                           zFract="0.19452475"/>
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                           xFract="0.24089218"
                           y3="2.1107"
                           yFract="0.25008294"
                           z3="8.43399"
                           zFract="0.37956751"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.21972"
                           xFract="0.49996682"
                           y3="2.11714"
                           yFract="0.25084597"
                           z3="6.18204"
                           zFract="0.27821962"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.31056"
                           xFract="0.74769668"
                           y3="0.0109"
                           yFract="0.00129147"
                           z3="6.3380"
                           zFract="0.28523852"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.23527"
                           xFract="0.50180924"
                           y3="8.43355"
                           yFract="0.99923578"
                           z3="4.16004"
                           zFract="0.18722052"/>
                     <atom elementType="O"
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                           xFract="0.50066469"
                           y3="0.10257"
                           yFract="0.01215284"
                           z3="8.55276"
                           zFract="0.38491269"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.44283"
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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="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.08807"
                           xFract="0.24740166"
                           y3="4.2116"
                           yFract="0.49900474"
                           z3="4.22291"
                           zFract="0.19004995"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11747"
                           xFract="0.25088507"
                           y3="2.11656"
                           yFract="0.25077725"
                           z3="6.36726"
                           zFract="0.28655536"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43581"
                           xFract="0.99950355"
                           y3="2.12399"
                           yFract="0.25165758"
                           z3="8.45783"
                           zFract="0.38064041"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31531"
                           xFract="0.74825948"
                           y3="2.11596"
                           yFract="0.25070616"
                           z3="6.32224"
                           zFract="0.28452925"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33846"
                           xFract="0.75100237"
                           y3="0.04769"
                           yFract="0.00565047"
                           z3="8.41622"
                           zFract="0.37876778"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01545"
                           xFract="0.00183057"
                           y3="2.13007"
                           yFract="0.25237796"
                           z3="4.25123"
                           zFract="0.19132448"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00125"
                           xFract="-0.0001481"
                           y3="6.30228"
                           yFract="0.74671564"
                           z3="8.53058"
                           zFract="0.38391449"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20743"
                           xFract="0.49851066"
                           y3="4.17392"
                           yFract="0.49454028"
                           z3="6.34453"
                           zFract="0.2855324"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34047"
                           xFract="0.75124052"
                           y3="0.00625"
                           yFract="0.00074052"
                           z3="4.22876"
                           zFract="0.19031323"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00091"
                           xFract="0.00010782"
                           y3="6.33273"
                           yFract="0.75032346"
                           z3="4.26143"
                           zFract="0.19178353"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00123"
                           xFract="0.00014573"
                           y3="-0.00085"
                           yFract="-0.00010071"
                           z3="6.37978"
                           zFract="0.28711881"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23089"
                           xFract="0.50129028"
                           y3="2.11398"
                           yFract="0.25047156"
                           z3="4.1842"
                           zFract="0.18830783"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36501"
                           xFract="0.7541481"
                           y3="4.21118"
                           yFract="0.49895498"
                           z3="4.20919"
                           zFract="0.18943249"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22088"
                           xFract="0.50010427"
                           y3="6.32763"
                           yFract="0.74971919"
                           z3="4.22703"
                           zFract="0.19023537"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.42887"
                           xFract="0.99868128"
                           y3="4.19647"
                           yFract="0.49721209"
                           z3="6.40873"
                           zFract="0.28842169"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22232"
                           xFract="0.50027488"
                           y3="2.11523"
                           yFract="0.25061967"
                           z3="8.59843"
                           zFract="0.38696805"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11603"
                           xFract="0.25071445"
                           y3="0.0252"
                           yFract="0.00298578"
                           z3="4.2250"
                           zFract="0.19014401"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3420"
                           xFract="0.7514218"
                           y3="6.31439"
                           yFract="0.74815047"
                           z3="6.34435"
                           zFract="0.2855243"/>
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                           id="a33"
                           x3="6.35302"
                           xFract="0.75272749"
                           y3="4.1948"
                           yFract="0.49701422"
                           z3="8.50745"
                           zFract="0.38287354"/>
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                           x3="2.09361"
                           xFract="0.24805806"
                           y3="0.01965"
                           yFract="0.0023282"
                           z3="8.51142"
                           zFract="0.38305221"/>
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                           xFract="0.24828436"
                           y3="6.3141"
                           yFract="0.74811611"
                           z3="6.38196"
                           zFract="0.28721692"/>
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                           xFract="0.24683057"
                           y3="4.19428"
                           yFract="0.49695261"
                           z3="8.53999"
                           zFract="0.38433798"/>
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                           xFract="0.49867773"
                           y3="0.02844"
                           yFract="0.00336967"
                           z3="6.40004"
                           zFract="0.2880306"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.50094905"
                           y3="6.31592"
                           yFract="0.74833175"
                           z3="8.52534"
                           zFract="0.38367867"/>
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                           xFract="0.5000"
                           y3="2.1100"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           z3="2.10979"
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                           xFract="-0.00265047"
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                           yFract="0.25890166"
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                           xFract="0.2500"
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                           yFract="0.0000"
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                           yFract="0.00119313"
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                           yFract="0.0000"
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                     <bond atomRefs2="a30 a77" order="S"/>
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                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.08611"
                           xFract="0.24716943"
                           y3="4.2106"
                           yFract="0.49888626"
                           z3="4.22191"
                           zFract="0.19000495"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1181"
                           xFract="0.25095972"
                           y3="2.11689"
                           yFract="0.25081635"
                           z3="6.37248"
                           zFract="0.28679028"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43275"
                           xFract="0.999141"
                           y3="2.12321"
                           yFract="0.25156517"
                           z3="8.4585"
                           zFract="0.38067057"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31474"
                           xFract="0.74819194"
                           y3="2.11593"
                           yFract="0.25070261"
                           z3="6.32678"
                           zFract="0.28473357"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33637"
                           xFract="0.75075474"
                           y3="0.04889"
                           yFract="0.00579265"
                           z3="8.41782"
                           zFract="0.37883978"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01535"
                           xFract="0.00181872"
                           y3="2.13184"
                           yFract="0.25258768"
                           z3="4.25368"
                           zFract="0.19143474"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00012"
                           xFract="-0.00001422"
                           y3="6.3006"
                           yFract="0.74651659"
                           z3="8.53188"
                           zFract="0.383973"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20909"
                           xFract="0.49870735"
                           y3="4.17063"
                           yFract="0.49415047"
                           z3="6.34363"
                           zFract="0.2854919"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33864"
                           xFract="0.7510237"
                           y3="0.00661"
                           yFract="0.00078318"
                           z3="4.23374"
                           zFract="0.19053735"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00327"
                           xFract="0.00038744"
                           y3="6.33008"
                           yFract="0.75000948"
                           z3="4.26083"
                           zFract="0.19175653"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00287"
                           xFract="-0.00034005"
                           y3="0.00218"
                           yFract="0.00025829"
                           z3="6.37952"
                           zFract="0.28710711"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22935"
                           xFract="0.50110782"
                           y3="2.11453"
                           yFract="0.25053673"
                           z3="4.18616"
                           zFract="0.18839604"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36507"
                           xFract="0.75415521"
                           y3="4.20938"
                           yFract="0.49874171"
                           z3="4.20889"
                           zFract="0.18941899"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21803"
                           xFract="0.49976659"
                           y3="6.32621"
                           yFract="0.74955095"
                           z3="4.2270"
                           zFract="0.19023402"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.42558"
                           xFract="0.99829147"
                           y3="4.19429"
                           yFract="0.49695379"
                           z3="6.41142"
                           zFract="0.28854275"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22156"
                           xFract="0.50018483"
                           y3="2.11563"
                           yFract="0.25066706"
                           z3="8.59866"
                           zFract="0.3869784"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1157"
                           xFract="0.25067536"
                           y3="0.02534"
                           yFract="0.00300237"
                           z3="4.22538"
                           zFract="0.19016112"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34134"
                           xFract="0.7513436"
                           y3="6.31632"
                           yFract="0.74837915"
                           z3="6.34288"
                           zFract="0.28545815"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35161"
                           xFract="0.75256043"
                           y3="4.19384"
                           yFract="0.49690047"
                           z3="8.51053"
                           zFract="0.38301215"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09559"
                           xFract="0.24829265"
                           y3="0.01925"
                           yFract="0.00228081"
                           z3="8.51368"
                           zFract="0.38315392"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09446"
                           xFract="0.24815877"
                           y3="6.31379"
                           yFract="0.74807938"
                           z3="6.38338"
                           zFract="0.28728083"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08565"
                           xFract="0.24711493"
                           y3="4.19386"
                           yFract="0.49690284"
                           z3="8.54379"
                           zFract="0.384509"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21346"
                           xFract="0.49922512"
                           y3="0.03216"
                           yFract="0.00381043"
                           z3="6.39821"
                           zFract="0.28794824"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22783"
                           xFract="0.50092773"
                           y3="6.31413"
                           yFract="0.74811967"
                           z3="8.52946"
                           zFract="0.38386409"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.03016"
                           xFract="-0.00357346"
                           y3="2.18808"
                           yFract="0.25925118"
                           z3="6.38791"
                           zFract="0.2874847"/>
                     <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="2.11747"
                           xFract="0.25088507"
                           y3="0.01114"
                           yFract="0.00131991"
                           z3="6.33172"
                           zFract="0.2849559"/>
                     <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="0.00034"
                           xFract="0.00004028"
                           y3="0.00883"
                           yFract="0.00104621"
                           z3="4.23421"
                           zFract="0.19055851"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.4272"
                           xFract="0.99848341"
                           y3="0.03386"
                           yFract="0.00401185"
                           z3="8.56214"
                           zFract="0.38533483"/>
                     <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="2.02385"
                           xFract="0.23979265"
                           y3="2.18407"
                           yFract="0.25877607"
                           z3="4.33611"
                           zFract="0.19514446"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.03502"
                           xFract="0.24111611"
                           y3="2.10638"
                           yFract="0.24957109"
                           z3="8.44368"
                           zFract="0.3800036"/>
                     <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="4.23361"
                           xFract="0.50161256"
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                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09018"
                           xFract="0.24765166"
                           y3="4.20939"
                           yFract="0.49874289"
                           z3="4.22305"
                           zFract="0.19005626"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11716"
                           xFract="0.25084834"
                           y3="2.11573"
                           yFract="0.25067891"
                           z3="6.38005"
                           zFract="0.28713096"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43441"
                           xFract="0.99933768"
                           y3="2.12126"
                           yFract="0.25133412"
                           z3="8.46203"
                           zFract="0.38082943"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3157"
                           xFract="0.74830569"
                           y3="2.11879"
                           yFract="0.25104147"
                           z3="6.33105"
                           zFract="0.28492574"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33558"
                           xFract="0.75066114"
                           y3="0.04581"
                           yFract="0.00542773"
                           z3="8.41968"
                           zFract="0.37892349"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0164"
                           xFract="0.00194313"
                           y3="2.13196"
                           yFract="0.2526019"
                           z3="4.25763"
                           zFract="0.19161251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00045"
                           xFract="0.00005332"
                           y3="6.3000"
                           yFract="0.7464455"
                           z3="8.53626"
                           zFract="0.38417012"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21025"
                           xFract="0.49884479"
                           y3="4.17207"
                           yFract="0.49432109"
                           z3="6.34504"
                           zFract="0.28555536"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33826"
                           xFract="0.75097867"
                           y3="0.00671"
                           yFract="0.00079502"
                           z3="4.23729"
                           zFract="0.19069712"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00291"
                           xFract="0.00034479"
                           y3="6.32884"
                           yFract="0.74986256"
                           z3="4.26248"
                           zFract="0.19183078"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00368"
                           xFract="-0.00043602"
                           y3="0.00397"
                           yFract="0.00047038"
                           z3="6.38115"
                           zFract="0.28718047"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22858"
                           xFract="0.50101659"
                           y3="2.11527"
                           yFract="0.25062441"
                           z3="4.18396"
                           zFract="0.18829703"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36512"
                           xFract="0.75416114"
                           y3="4.20827"
                           yFract="0.49861019"
                           z3="4.21231"
                           zFract="0.18957291"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21506"
                           xFract="0.49941469"
                           y3="6.32526"
                           yFract="0.74943839"
                           z3="4.23004"
                           zFract="0.19037084"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.42276"
                           xFract="0.99795735"
                           y3="4.19749"
                           yFract="0.49733294"
                           z3="6.41597"
                           zFract="0.28874752"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21966"
                           xFract="0.49995972"
                           y3="2.11389"
                           yFract="0.2504609"
                           z3="8.60111"
                           zFract="0.38708866"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11469"
                           xFract="0.25055569"
                           y3="0.02626"
                           yFract="0.00311137"
                           z3="4.22738"
                           zFract="0.19025113"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34094"
                           xFract="0.75129621"
                           y3="6.31441"
                           yFract="0.74815284"
                           z3="6.34658"
                           zFract="0.28562466"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35153"
                           xFract="0.75255095"
                           y3="4.19617"
                           yFract="0.49717654"
                           z3="8.5128"
                           zFract="0.38311431"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09707"
                           xFract="0.24846801"
                           y3="0.01672"
                           yFract="0.00198104"
                           z3="8.51585"
                           zFract="0.38325158"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09475"
                           xFract="0.24819313"
                           y3="6.3139"
                           yFract="0.74809242"
                           z3="6.38642"
                           zFract="0.28741764"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08614"
                           xFract="0.24717299"
                           y3="4.19392"
                           yFract="0.49690995"
                           z3="8.54813"
                           zFract="0.38470432"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21122"
                           xFract="0.49895972"
                           y3="0.03211"
                           yFract="0.0038045"
                           z3="6.39919"
                           zFract="0.28799235"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22821"
                           xFract="0.50097275"
                           y3="6.31407"
                           yFract="0.74811256"
                           z3="8.53274"
                           zFract="0.3840117"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.03134"
                           xFract="-0.00371327"
                           y3="2.18858"
                           yFract="0.25931043"
                           z3="6.39036"
                           zFract="0.28759496"/>
                     <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="2.1174"
                           xFract="0.25087678"
                           y3="0.01127"
                           yFract="0.00133531"
                           z3="6.33269"
                           zFract="0.28499955"/>
                     <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="-0.00088"
                           xFract="-0.00010427"
                           y3="0.00768"
                           yFract="0.00090995"
                           z3="4.23789"
                           zFract="0.19072412"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42511"
                           xFract="0.99823578"
                           y3="0.03515"
                           yFract="0.00416469"
                           z3="8.56008"
                           zFract="0.38524212"/>
                     <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="2.02254"
                           xFract="0.23963744"
                           y3="2.18324"
                           yFract="0.25867773"
                           z3="4.3437"
                           zFract="0.19548605"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.03476"
                           xFract="0.24108531"
                           y3="2.10577"
                           yFract="0.24949882"
                           z3="8.44757"
                           zFract="0.38017867"/>
                     <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="4.23391"
                           xFract="0.5016481"
                           y3="2.11625"
                           yFract="0.25074052"
                           z3="6.18287"
                           zFract="0.27825698"/>
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                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74778791"
                           y3="0.01047"
                           yFract="0.00124052"
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                           zFract="0.28509946"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="8.43081"
                           yFract="0.99891114"
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                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.1894568"/>
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                           yFract="0.25045498"
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                           zFract="0.09495005"/>
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.24747867"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.01974289"
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                           xFract="0.5000"
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                     <bond atomRefs2="a32 a80" order="S"/>
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                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a34 a50" order="S"/>
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                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
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                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" 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>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09232"
                           xFract="0.24790521"
                           y3="4.20848"
                           yFract="0.49863507"
                           z3="4.22357"
                           zFract="0.19007966"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11669"
                           xFract="0.25079265"
                           y3="2.11508"
                           yFract="0.2506019"
                           z3="6.38554"
                           zFract="0.28737804"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43489"
                           xFract="0.99939455"
                           y3="2.11994"
                           yFract="0.25117773"
                           z3="8.46429"
                           zFract="0.38093114"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31618"
                           xFract="0.74836256"
                           y3="2.12052"
                           yFract="0.25124645"
                           z3="6.33441"
                           zFract="0.28507696"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33475"
                           xFract="0.7505628"
                           y3="0.04415"
                           yFract="0.00523104"
                           z3="8.42109"
                           zFract="0.37898695"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01702"
                           xFract="0.00201659"
                           y3="2.13234"
                           yFract="0.25264692"
                           z3="4.26044"
                           zFract="0.19173897"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00099"
                           xFract="0.0001173"
                           y3="6.29935"
                           yFract="0.74636848"
                           z3="8.53914"
                           zFract="0.38429973"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21124"
                           xFract="0.49896209"
                           y3="4.17238"
                           yFract="0.49435782"
                           z3="6.34575"
                           zFract="0.28558731"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33771"
                           xFract="0.75091351"
                           y3="0.00683"
                           yFract="0.00080924"
                           z3="4.2403"
                           zFract="0.19083258"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0031"
                           xFract="0.0003673"
                           y3="6.32764"
                           yFract="0.74972038"
                           z3="4.26338"
                           zFract="0.19187129"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00486"
                           xFract="-0.00057583"
                           y3="0.00557"
                           yFract="0.00065995"
                           z3="6.38209"
                           zFract="0.28722277"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22785"
                           xFract="0.50093009"
                           y3="2.11581"
                           yFract="0.25068839"
                           z3="4.18295"
                           zFract="0.18825158"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36515"
                           xFract="0.75416469"
                           y3="4.20729"
                           yFract="0.49849408"
                           z3="4.21434"
                           zFract="0.18966427"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21277"
                           xFract="0.49914336"
                           y3="6.32444"
                           yFract="0.74934123"
                           z3="4.23189"
                           zFract="0.1904541"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.42048"
                           xFract="0.9976872"
                           y3="4.19906"
                           yFract="0.49751896"
                           z3="6.41919"
                           zFract="0.28889244"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21838"
                           xFract="0.49980806"
                           y3="2.1129"
                           yFract="0.2503436"
                           z3="8.60264"
                           zFract="0.38715752"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11402"
                           xFract="0.2504763"
                           y3="0.02684"
                           yFract="0.00318009"
                           z3="4.22866"
                           zFract="0.19030873"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34058"
                           xFract="0.75125355"
                           y3="6.31357"
                           yFract="0.74805332"
                           z3="6.34858"
                           zFract="0.28571467"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35124"
                           xFract="0.75251659"
                           y3="4.19742"
                           yFract="0.49732464"
                           z3="8.5147"
                           zFract="0.38319982"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09831"
                           xFract="0.24861493"
                           y3="0.01512"
                           yFract="0.00179147"
                           z3="8.51755"
                           zFract="0.38332808"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09475"
                           xFract="0.24819313"
                           y3="6.31391"
                           yFract="0.7480936"
                           z3="6.3885"
                           zFract="0.28751125"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08684"
                           xFract="0.24725592"
                           y3="4.19388"
                           yFract="0.49690521"
                           z3="8.55141"
                           zFract="0.38485194"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21065"
                           xFract="0.49889218"
                           y3="0.03271"
                           yFract="0.00387559"
                           z3="6.39947"
                           zFract="0.28800495"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2284"
                           xFract="0.50099526"
                           y3="6.31373"
                           yFract="0.74807227"
                           z3="8.53543"
                           zFract="0.38413276"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.03338"
                           xFract="-0.00395498"
                           y3="2.18939"
                           yFract="0.2594064"
                           z3="6.39315"
                           zFract="0.28772052"/>
                     <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="2.11699"
                           xFract="0.2508282"
                           y3="0.01154"
                           yFract="0.0013673"
                           z3="6.33379"
                           zFract="0.28504905"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
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                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a41" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" 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">0.008 -0.002 0.013 0.002 0.001 0.002 -0.001 0.008 0.005 -0.003 0.001 0.001 -0.000 0.000 0.001 0.002 0.000 0.002 -0.000 0.000 -0.002 0.000 0.007 -0.001 0.002 0.000 0.001 0.000 0.002 0.004 0.003 0.005 -0.001 0.001 -0.006 0.001 0.001 0.009 -0.002 0.007 0.007 0.008 0.003 -0.004 0.005 0.002 0.002 0.009 0.001 -0.002 0.006 0.002 0.001 0.004 0.001 0.005 -0.002 0.001 0.003 0.005 0.009 0.002 0.017 0.002 0.015 0.007 0.003 0.011 0.009 -0.000 0.011 0.002 0.003 0.006 0.005 0.003 -0.002 0.001 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.017 -0.005 0.015 0.002 -0.003 -0.003 0.004 0.008 0.007 -0.006 0.002 -0.001 -0.000 0.005 0.000 0.001 0.002 0.004 -0.001 0.001 0.001 0.002 0.008 -0.000 0.001 0.001 -0.001 0.001 0.002 0.005 0.004 0.005 -0.002 0.001 -0.004 0.003 0.001 0.012 0.000 0.009 0.065 0.183 -0.026 -0.042 -0.007 -0.035 0.001 0.112 0.009 -0.077 0.068 0.076 -0.026 0.035 0.009 0.055 -0.028 -0.019 0.030 0.047 0.159 0.072 0.156 0.066 0.156 0.064 0.037 0.134 0.142 -0.006 0.149 0.036 0.010 0.063 0.060 0.026 -0.023 -0.014 0.020 -0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.372 1.257 1.437 0.922 1.235 1.144 -1.381 1.417 1.134 1.414 0.001 -0.001 -0.000 0.003 -0.001 0.000 0.001 0.001 -0.001 0.000 0.367 -0.073 -0.398 0.301 -0.406 0.239 0.446 -0.221 -0.517 -0.282 0.004 0.005 -0.002 0.001 -0.003 0.003 0.001 0.015 -0.003 0.007 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">1.397 1.250 1.465 0.926 1.233 1.143 -1.378 1.432 1.145 1.405 0.005 -0.001 -0.000 0.008 0.001 0.003 0.004 0.007 -0.002 0.001 0.366 -0.070 -0.383 0.299 -0.403 0.240 0.446 -0.220 -0.514 -0.272 0.012 0.016 -0.005 0.002 -0.013 0.007 0.003 0.035 -0.004 0.022 0.072 0.191 -0.023 -0.046 -0.002 -0.033 0.003 0.121 0.010 -0.079 0.074 0.078 -0.025 0.039 0.010 0.060 -0.030 -0.018 0.033 0.052 0.168 0.073 0.173 0.068 0.171 0.070 0.040 0.146 0.151 -0.006 0.160 0.038 0.013 0.069 0.065 0.029 -0.024 -0.013 0.020 -0.001</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.233</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.839</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.438</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">11.510</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.48668510</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.48027804</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.48348157</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5545</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2958371E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.08614"
                        xFract="0.24717299"
                        y3="4.20776"
                        yFract="0.49854976"
                        z3="4.22615"
                        zFract="0.19019577"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.1158"
                        xFract="0.2506872"
                        y3="2.11545"
                        yFract="0.25064573"
                        z3="6.39142"
                        zFract="0.28764266"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.43501"
                        xFract="0.99940877"
                        y3="2.11889"
                        yFract="0.25105332"
                        z3="8.46999"
                        zFract="0.38118767"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.31603"
                        xFract="0.74834479"
                        y3="2.12129"
                        yFract="0.25133768"
                        z3="6.33809"
                        zFract="0.28524257"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.33446"
                        xFract="0.75052844"
                        y3="0.04235"
                        yFract="0.00501777"
                        z3="8.42312"
                        zFract="0.37907831"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.01693"
                        xFract="0.00200592"
                        y3="2.13241"
                        yFract="0.25265521"
                        z3="4.26414"
                        zFract="0.19190549"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.00137"
                        xFract="0.00016232"
                        y3="6.29915"
                        yFract="0.74634479"
                        z3="8.54214"
                        zFract="0.38443474"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.20952"
                        xFract="0.49875829"
                        y3="4.17408"
                        yFract="0.49455924"
                        z3="6.34907"
                        zFract="0.28573672"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.33753"
                        xFract="0.75089218"
                        y3="0.00653"
                        yFract="0.0007737"
                        z3="4.24118"
                        zFract="0.19087219"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.00145"
                        xFract="0.0001718"
                        y3="6.32639"
                        yFract="0.74957227"
                        z3="4.26543"
                        zFract="0.19196355"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-0.00414"
                        xFract="-0.00049052"
                        y3="0.00571"
                        yFract="0.00067654"
                        z3="6.38484"
                        zFract="0.28734653"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.22677"
                        xFract="0.50080213"
                        y3="2.11545"
                        yFract="0.25064573"
                        z3="4.18406"
                        zFract="0.18830153"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.36603"
                        xFract="0.75426896"
                        y3="4.20747"
                        yFract="0.4985154"
                        z3="4.21742"
                        zFract="0.18980288"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.21176"
                        xFract="0.4990237"
                        y3="6.3252"
                        yFract="0.74943128"
                        z3="4.2344"
                        zFract="0.19056706"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="8.42101"
                        xFract="0.99775"
                        y3="4.19993"
                        yFract="0.49762204"
                        z3="6.42373"
                        zFract="0.28909676"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.21751"
                        xFract="0.49970498"
                        y3="2.11195"
                        yFract="0.25023104"
                        z3="8.60672"
                        zFract="0.38734113"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="2.11266"
                        xFract="0.25031517"
                        y3="0.02909"
                        yFract="0.00344668"
                        z3="4.23083"
                        zFract="0.19040639"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="6.34013"
                        xFract="0.75120024"
                        y3="6.31303"
                        yFract="0.74798934"
                        z3="6.35273"
                        zFract="0.28590144"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.35117"
                        xFract="0.75250829"
                        y3="4.19795"
                        yFract="0.49738744"
                        z3="8.5185"
                        zFract="0.38337084"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="2.09914"
                        xFract="0.24871327"
                        y3="0.01277"
                        yFract="0.00151303"
                        z3="8.51992"
                        zFract="0.38343474"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="2.09437"
                        xFract="0.2481481"
                        y3="6.31334"
                        yFract="0.74802607"
                        z3="6.39192"
                        zFract="0.28766517"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.08691"
                        xFract="0.24726422"
                        y3="4.19366"
                        yFract="0.49687915"
                        z3="8.55584"
                        zFract="0.38505131"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="4.20764"
                        xFract="0.49853555"
                        y3="0.03216"
                        yFract="0.00381043"
                        z3="6.40131"
                        zFract="0.28808776"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="4.22817"
                        xFract="0.50096801"
                        y3="6.31388"
                        yFract="0.74809005"
                        z3="8.53872"
                        zFract="0.38428083"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a41"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a42"
                        x3="-0.03441"
                        xFract="-0.00407701"
                        y3="2.19192"
                        yFract="0.25970616"
                        z3="6.39629"
                        zFract="0.28786184"/>
                  <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="2.11687"
                        xFract="0.25081398"
                        y3="0.00857"
                        yFract="0.0010154"
                        z3="6.3373"
                        zFract="0.28520702"/>
                  <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="-0.00299"
                        xFract="-0.00035427"
                        y3="0.00589"
                        yFract="0.00069787"
                        z3="4.24511"
                        zFract="0.19104905"/>
                  <atom elementType="O"
                        id="a47"
                        x3="8.42307"
                        xFract="0.99799408"
                        y3="0.03597"
                        yFract="0.00426185"
                        z3="8.55687"
                        zFract="0.38509766"/>
                  <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="2.02246"
                        xFract="0.23962796"
                        y3="2.18044"
                        yFract="0.25834597"
                        z3="4.35881"
                        zFract="0.19616607"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.03441"
                        xFract="0.24104384"
                        y3="2.1024"
                        yFract="0.24909953"
                        z3="8.4576"
                        zFract="0.38063006"/>
                  <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="4.23517"
                        xFract="0.50179739"
                        y3="2.11754"
                        yFract="0.25089336"
                        z3="6.18741"
                        zFract="0.2784613"/>
                  <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="6.31071"
                        xFract="0.74771445"
                        y3="0.00765"
                        yFract="0.0009064"
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      </module>
   </module>
</module>
