<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-02-12T20:30:11.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
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                        zFract="0.37981999"/>
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                        id="a6"
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                        xFract="0.7500"
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                        zFract="0.37981999"/>
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                        id="a9"
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                        xFract="0.7500"
                        y3="0.0000"
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                        zFract="0.37981999"/>
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                        yFract="0.5000"
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                        zFract="0.28485998"/>
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                        y3="2.1100"
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                        xFract="0.2500"
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                        yFract="0.5000"
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                        id="a16"
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                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.7500"
                        y3="0.0000"
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                        zFract="0.18991"/>
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                        xFract="0.2500"
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                        yFract="0.0000"
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                        zFract="0.18991"/>
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                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
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                        id="a24"
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                        y3="6.3300"
                        yFract="0.7500"
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                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
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                        id="a26"
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                        y3="6.3300"
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                        y3="6.3300"
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                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a29"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
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                  <bond atomRefs2="a35 a44" order="S"/>
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                  <bond atomRefs2="a37 a68" order="S"/>
                  <bond atomRefs2="a37 a61" order="S"/>
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               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:gga">
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a3"
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                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
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                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
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                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11028"
                           xFract="0.25003318"
                           y3="6.33469"
                           yFract="0.75055569"
                           z3="6.33727"
                           zFract="0.28520567"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10663"
                           xFract="0.24960071"
                           y3="-0.00025"
                           yFract="-0.00002962"
                           z3="8.44021"
                           zFract="0.37984743"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00013"
                           xFract="0.0000154"
                           y3="0.00044"
                           yFract="0.00005213"
                           z3="6.33965"
                           zFract="0.28531278"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3323"
                           xFract="0.75027251"
                           y3="4.22505"
                           yFract="0.50059834"
                           z3="8.43886"
                           zFract="0.37978668"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00601"
                           xFract="-0.00071209"
                           y3="6.33168"
                           yFract="0.75019905"
                           z3="8.43008"
                           zFract="0.37939154"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33456"
                           xFract="0.75054028"
                           y3="-0.00854"
                           yFract="-0.00101185"
                           z3="8.42875"
                           zFract="0.37933168"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00971"
                           xFract="-0.00115047"
                           y3="4.2190"
                           yFract="0.49988152"
                           z3="6.33967"
                           zFract="0.28531368"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.34623"
                           xFract="0.75192299"
                           y3="2.11621"
                           yFract="0.25073578"
                           z3="6.34095"
                           zFract="0.28537129"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21382"
                           xFract="0.49926777"
                           y3="2.11073"
                           yFract="0.25008649"
                           z3="4.2140"
                           zFract="0.18964896"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10563"
                           xFract="0.24948223"
                           y3="4.22005"
                           yFract="0.50000592"
                           z3="8.42532"
                           zFract="0.37917732"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09877"
                           xFract="0.24866943"
                           y3="4.22003"
                           yFract="0.50000355"
                           z3="4.21677"
                           zFract="0.18977363"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.23009"
                           xFract="0.5011955"
                           y3="4.23284"
                           yFract="0.50152133"
                           z3="6.33691"
                           zFract="0.28518947"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34341"
                           xFract="0.75158886"
                           y3="-0.00755"
                           yFract="-0.00089455"
                           z3="4.21731"
                           zFract="0.18979793"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1050"
                           xFract="0.24940758"
                           y3="0.0032"
                           yFract="0.00037915"
                           z3="4.2216"
                           zFract="0.189991"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10147"
                           xFract="0.24898934"
                           y3="2.10668"
                           yFract="0.24960664"
                           z3="6.33325"
                           zFract="0.28502475"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00064"
                           xFract="-0.00007583"
                           y3="2.11048"
                           yFract="0.25005687"
                           z3="4.22576"
                           zFract="0.19017822"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33335"
                           xFract="0.75039692"
                           y3="4.21913"
                           yFract="0.49989692"
                           z3="4.23031"
                           zFract="0.19038299"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22411"
                           xFract="0.50048697"
                           y3="6.32859"
                           yFract="0.74983294"
                           z3="8.4762"
                           zFract="0.38146715"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32847"
                           xFract="0.74981872"
                           y3="6.32673"
                           yFract="0.74961256"
                           z3="6.34909"
                           zFract="0.28573762"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00153"
                           xFract="-0.00018128"
                           y3="6.32961"
                           yFract="0.74995379"
                           z3="4.22521"
                           zFract="0.19015347"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00138"
                           xFract="0.00016351"
                           y3="2.10921"
                           yFract="0.2499064"
                           z3="8.45718"
                           zFract="0.38061116"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22216"
                           xFract="0.50025592"
                           y3="6.32931"
                           yFract="0.74991825"
                           z3="4.22486"
                           zFract="0.19013771"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22014"
                           xFract="0.50001659"
                           y3="2.11004"
                           yFract="0.25000474"
                           z3="8.45128"
                           zFract="0.38034563"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2162"
                           xFract="0.49954976"
                           y3="-0.00718"
                           yFract="-0.00085071"
                           z3="6.33762"
                           zFract="0.28522142"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.00142"
                           xFract="-0.00016825"
                           y3="2.10638"
                           yFract="0.24957109"
                           z3="6.30302"
                           zFract="0.28366427"/>
                     <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="2.0866"
                           xFract="0.24722749"
                           y3="-0.0387"
                           yFract="-0.00458531"
                           z3="6.34059"
                           zFract="0.28535509"/>
                     <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="-0.01367"
                           xFract="-0.00161967"
                           y3="-0.00156"
                           yFract="-0.00018483"
                           z3="4.2155"
                           zFract="0.18971647"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0067"
                           xFract="-0.00079384"
                           y3="-0.0270"
                           yFract="-0.00319905"
                           z3="8.43022"
                           zFract="0.37939784"/>
                     <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="2.12227"
                           xFract="0.25145379"
                           y3="2.12577"
                           yFract="0.25186848"
                           z3="4.2160"
                           zFract="0.18973897"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10713"
                           xFract="0.24965995"
                           y3="2.09675"
                           yFract="0.24843009"
                           z3="8.45625"
                           zFract="0.38056931"/>
                     <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="4.23314"
                           xFract="0.50155687"
                           y3="2.13079"
                           yFract="0.25246327"
                           z3="6.29871"
                           zFract="0.2834703"/>
                     <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="6.35402"
                           xFract="0.75284597"
                           y3="0.02182"
                           yFract="0.00258531"
                           z3="6.32488"
                           zFract="0.28464806"/>
                     <atom elementType="O"
                           id="a55"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10354"
                           xFract="0.2492346"
                           y3="6.3246"
                           yFract="0.74936019"
                           z3="6.34242"
                           zFract="0.28543744"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09677"
                           xFract="0.24843246"
                           y3="0.00069"
                           yFract="0.00008175"
                           z3="8.44946"
                           zFract="0.38026373"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00146"
                           xFract="-0.00017299"
                           y3="0.00154"
                           yFract="0.00018246"
                           z3="6.36055"
                           zFract="0.28625338"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33638"
                           xFract="0.75075592"
                           y3="4.23255"
                           yFract="0.50148697"
                           z3="8.44716"
                           zFract="0.38016022"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0164"
                           xFract="-0.00194313"
                           y3="6.33695"
                           yFract="0.75082346"
                           z3="8.42483"
                           zFract="0.37915527"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34166"
                           xFract="0.75138152"
                           y3="-0.02114"
                           yFract="-0.00250474"
                           z3="8.40554"
                           zFract="0.37828713"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01989"
                           xFract="-0.00235664"
                           y3="4.22089"
                           yFract="0.50010545"
                           z3="6.36053"
                           zFract="0.28625248"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.36606"
                           xFract="0.75427251"
                           y3="2.12162"
                           yFract="0.25137678"
                           z3="6.35077"
                           zFract="0.28581323"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21205"
                           xFract="0.49905806"
                           y3="2.11347"
                           yFract="0.25041114"
                           z3="4.20625"
                           zFract="0.18930018"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09305"
                           xFract="0.24799171"
                           y3="4.22109"
                           yFract="0.50012915"
                           z3="8.38514"
                           zFract="0.37736904"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08723"
                           xFract="0.24730213"
                           y3="4.21992"
                           yFract="0.49999052"
                           z3="4.22125"
                           zFract="0.18997525"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.24497"
                           xFract="0.50295853"
                           y3="4.24377"
                           yFract="0.50281635"
                           z3="6.34293"
                           zFract="0.2854604"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36172"
                           xFract="0.75375829"
                           y3="-0.00925"
                           yFract="-0.00109597"
                           z3="4.21114"
                           zFract="0.18952025"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09406"
                           xFract="0.24811137"
                           y3="0.01199"
                           yFract="0.00142062"
                           z3="4.22684"
                           zFract="0.19022682"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.0968"
                           xFract="0.24843602"
                           y3="2.10501"
                           yFract="0.24940877"
                           z3="6.33605"
                           zFract="0.28515077"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00945"
                           xFract="-0.00111967"
                           y3="2.10555"
                           yFract="0.24947275"
                           z3="4.22261"
                           zFract="0.19003645"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33303"
                           xFract="0.750359"
                           y3="4.20957"
                           yFract="0.49876422"
                           z3="4.25345"
                           zFract="0.19142439"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2328"
                           xFract="0.50151659"
                           y3="6.32653"
                           yFract="0.74958886"
                           z3="8.56048"
                           zFract="0.38526013"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32714"
                           xFract="0.74966114"
                           y3="6.3221"
                           yFract="0.74906398"
                           z3="6.37834"
                           zFract="0.28705401"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0030"
                           xFract="-0.00035545"
                           y3="6.33392"
                           yFract="0.75046445"
                           z3="4.24126"
                           zFract="0.19087579"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00135"
                           xFract="-0.00015995"
                           y3="2.10759"
                           yFract="0.24971445"
                           z3="8.49887"
                           zFract="0.3824874"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22647"
                           xFract="0.50076659"
                           y3="6.32696"
                           yFract="0.74963981"
                           z3="4.21332"
                           zFract="0.18961836"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22405"
                           xFract="0.50047986"
                           y3="2.11132"
                           yFract="0.2501564"
                           z3="8.46417"
                           zFract="0.38092574"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21417"
                           xFract="0.49930924"
                           y3="-0.0087"
                           yFract="-0.00103081"
                           z3="6.34296"
                           zFract="0.28546175"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.01402"
                           xFract="0.00166114"
                           y3="2.10582"
                           yFract="0.24950474"
                           z3="6.25122"
                           zFract="0.28133303"/>
                     <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="2.05328"
                           xFract="0.24327962"
                           y3="-0.13408"
                           yFract="-0.01588626"
                           z3="6.35938"
                           zFract="0.28620072"/>
                     <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="-0.02406"
                           xFract="-0.00285071"
                           y3="-0.00619"
                           yFract="-0.00073341"
                           z3="4.21077"
                           zFract="0.1895036"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.02476"
                           xFract="-0.00293365"
                           y3="-0.09175"
                           yFract="-0.01087085"
                           z3="8.40787"
                           zFract="0.37839199"/>
                     <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="2.13649"
                           xFract="0.25313863"
                           y3="2.14516"
                           yFract="0.25416588"
                           z3="4.20824"
                           zFract="0.18938974"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09726"
                           xFract="0.24849052"
                           y3="2.0704"
                           yFract="0.24530806"
                           z3="8.48865"
                           zFract="0.38202745"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
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                           xFract="0.50247749"
                           y3="2.15139"
                           yFract="0.25490403"
                           z3="6.27243"
                           zFract="0.28228758"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7574763"
                           y3="0.0444"
                           yFract="0.00526066"
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                           zFract="0.28484023"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50700592"
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                           zFract="0.18800225"/>
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                           xFract="0.50249289"
                           y3="-0.00379"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74591114"
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                           yFract="0.24453318"
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                           zFract="0.18921512"/>
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                           id="a60"
                           x3="6.33686"
                           xFract="0.7508128"
                           y3="2.0842"
                           yFract="0.24694313"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.01524763"
                           y3="6.33483"
                           yFract="0.75057227"
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                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.10853"
                           xFract="0.24982583"
                           y3="4.34155"
                           yFract="0.51440166"
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                           zFract="0.28539919"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a66"
                           x3="0.02524"
                           xFract="0.00299052"
                           y3="4.22238"
                           yFract="0.50028199"
                           z3="4.26887"
                           zFract="0.19211836"/>
                     <atom elementType="O"
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                           xFract="-0.00497512"
                           y3="4.30757"
                           yFract="0.51037559"
                           z3="8.42377"
                           zFract="0.37910756"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2460782"
                           y3="6.30242"
                           yFract="0.74673223"
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                           zFract="0.1950072"/>
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                           x3="2.03191"
                           xFract="0.24074763"
                           y3="6.37741"
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                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
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                     <bond atomRefs2="a34 a60" order="S"/>
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                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
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                     <bond atomRefs2="a38 a78" order="S"/>
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                     <bond atomRefs2="a40 a58" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09884"
                           xFract="0.24867773"
                           y3="6.31384"
                           yFract="0.74808531"
                           z3="6.33908"
                           zFract="0.28528713"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09321"
                           xFract="0.24801066"
                           y3="0.00153"
                           yFract="0.00018128"
                           z3="8.45504"
                           zFract="0.38051485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00263"
                           xFract="-0.00031161"
                           y3="0.00188"
                           yFract="0.00022275"
                           z3="6.36551"
                           zFract="0.2864766"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33705"
                           xFract="0.75083531"
                           y3="4.23308"
                           yFract="0.50154976"
                           z3="8.45329"
                           zFract="0.38043609"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01798"
                           xFract="-0.00213033"
                           y3="6.33895"
                           yFract="0.75106043"
                           z3="8.42971"
                           zFract="0.37937489"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34234"
                           xFract="0.75146209"
                           y3="-0.02196"
                           yFract="-0.0026019"
                           z3="8.39974"
                           zFract="0.3780261"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01809"
                           xFract="-0.00214336"
                           y3="4.22302"
                           yFract="0.50035782"
                           z3="6.36546"
                           zFract="0.28647435"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.36491"
                           xFract="0.75413626"
                           y3="2.11975"
                           yFract="0.25115521"
                           z3="6.34728"
                           zFract="0.28565617"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2163"
                           xFract="0.49956161"
                           y3="2.11463"
                           yFract="0.25054858"
                           z3="4.20621"
                           zFract="0.18929838"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.08858"
                           xFract="0.24746209"
                           y3="4.22173"
                           yFract="0.50020498"
                           z3="8.37114"
                           zFract="0.37673897"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08945"
                           xFract="0.24756517"
                           y3="4.21982"
                           yFract="0.49997867"
                           z3="4.22686"
                           zFract="0.19022772"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.24595"
                           xFract="0.50307464"
                           y3="4.23973"
                           yFract="0.50233768"
                           z3="6.34048"
                           zFract="0.28535014"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36204"
                           xFract="0.75379621"
                           y3="-0.00375"
                           yFract="-0.00044431"
                           z3="4.20925"
                           zFract="0.18943519"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09122"
                           xFract="0.24777488"
                           y3="0.01497"
                           yFract="0.0017737"
                           z3="4.22872"
                           zFract="0.19031143"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1012"
                           xFract="0.24895735"
                           y3="2.10683"
                           yFract="0.24962441"
                           z3="6.33467"
                           zFract="0.28508866"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0147"
                           xFract="-0.00174171"
                           y3="2.10188"
                           yFract="0.24903791"
                           z3="4.2153"
                           zFract="0.18970747"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32988"
                           xFract="0.74998578"
                           y3="4.20401"
                           yFract="0.49810545"
                           z3="4.2595"
                           zFract="0.19169667"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23492"
                           xFract="0.50176777"
                           y3="6.32641"
                           yFract="0.74957464"
                           z3="8.58399"
                           zFract="0.38631818"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32759"
                           xFract="0.74971445"
                           y3="6.32191"
                           yFract="0.74904147"
                           z3="6.38054"
                           zFract="0.28715302"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00263"
                           xFract="-0.00031161"
                           y3="6.3371"
                           yFract="0.75084123"
                           z3="4.24712"
                           zFract="0.19113951"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00437"
                           xFract="-0.00051777"
                           y3="2.1072"
                           yFract="0.24966825"
                           z3="8.51096"
                           zFract="0.3830315"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22743"
                           xFract="0.50088033"
                           y3="6.32601"
                           yFract="0.74952725"
                           z3="4.20126"
                           zFract="0.18907561"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.22651"
                           xFract="0.50077133"
                           y3="2.11213"
                           yFract="0.25025237"
                           z3="8.46243"
                           zFract="0.38084743"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21618"
                           xFract="0.49954739"
                           y3="-0.00341"
                           yFract="-0.00040403"
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                     <bond atomRefs2="a31 a78" order="S"/>
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                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
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                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
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                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11306"
                           xFract="0.25036256"
                           y3="6.34345"
                           yFract="0.7515936"
                           z3="6.35646"
                           zFract="0.28606931"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09028"
                           xFract="0.24766351"
                           y3="0.00192"
                           yFract="0.00022749"
                           z3="8.45272"
                           zFract="0.38041044"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.01147"
                           xFract="0.001359"
                           y3="-0.00201"
                           yFract="-0.00023815"
                           z3="6.36458"
                           zFract="0.28643474"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33601"
                           xFract="0.75071209"
                           y3="4.23368"
                           yFract="0.50162085"
                           z3="8.46682"
                           zFract="0.381045"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01042"
                           xFract="-0.0012346"
                           y3="6.33931"
                           yFract="0.75110308"
                           z3="8.44442"
                           zFract="0.3800369"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33613"
                           xFract="0.7507263"
                           y3="-0.01641"
                           yFract="-0.00194431"
                           z3="8.41229"
                           zFract="0.37859091"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01614"
                           xFract="-0.00191232"
                           y3="4.22889"
                           yFract="0.50105332"
                           z3="6.36784"
                           zFract="0.28658146"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.37354"
                           xFract="0.75515877"
                           y3="2.11967"
                           yFract="0.25114573"
                           z3="6.34448"
                           zFract="0.28553015"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21609"
                           xFract="0.49953673"
                           y3="2.11134"
                           yFract="0.25015877"
                           z3="4.20151"
                           zFract="0.18908686"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.08195"
                           xFract="0.24667654"
                           y3="4.22357"
                           yFract="0.50042299"
                           z3="8.38186"
                           zFract="0.37722142"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08523"
                           xFract="0.24706517"
                           y3="4.21999"
                           yFract="0.49999882"
                           z3="4.23427"
                           zFract="0.19056121"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2440"
                           xFract="0.5028436"
                           y3="4.25548"
                           yFract="0.50420379"
                           z3="6.34466"
                           zFract="0.28553825"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36085"
                           xFract="0.75365521"
                           y3="-0.00214"
                           yFract="-0.00025355"
                           z3="4.20858"
                           zFract="0.18940504"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09232"
                           xFract="0.24790521"
                           y3="0.01888"
                           yFract="0.00223697"
                           z3="4.23506"
                           zFract="0.19059676"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10125"
                           xFract="0.24896327"
                           y3="2.09901"
                           yFract="0.24869787"
                           z3="6.33305"
                           zFract="0.28501575"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01251"
                           xFract="-0.00148223"
                           y3="2.10312"
                           yFract="0.24918483"
                           z3="4.19888"
                           zFract="0.1889685"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33238"
                           xFract="0.75028199"
                           y3="4.20333"
                           yFract="0.49802488"
                           z3="4.2580"
                           zFract="0.19162916"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23674"
                           xFract="0.50198341"
                           y3="6.32918"
                           yFract="0.74990284"
                           z3="8.59907"
                           zFract="0.38699685"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32459"
                           xFract="0.749359"
                           y3="6.32396"
                           yFract="0.74928436"
                           z3="6.37472"
                           zFract="0.28689109"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00309"
                           xFract="-0.00036611"
                           y3="6.33773"
                           yFract="0.75091588"
                           z3="4.25226"
                           zFract="0.19137084"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00938"
                           xFract="-0.00111137"
                           y3="2.10884"
                           yFract="0.24986256"
                           z3="8.52101"
                           zFract="0.3834838"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22572"
                           xFract="0.50067773"
                           y3="6.33049"
                           yFract="0.75005806"
                           z3="4.20261"
                           zFract="0.18913636"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22842"
                           xFract="0.50099763"
                           y3="2.11096"
                           yFract="0.25011374"
                           z3="8.46663"
                           zFract="0.38103645"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20827"
                           xFract="0.49861019"
                           y3="-0.01113"
                           yFract="-0.00131872"
                           z3="6.33688"
                           zFract="0.28518812"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.04226"
                           xFract="0.00500711"
                           y3="2.11169"
                           yFract="0.25020024"
                           z3="6.2390"
                           zFract="0.28078308"/>
                     <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="2.06392"
                           xFract="0.24454028"
                           y3="-0.18407"
                           yFract="-0.02180924"
                           z3="6.36101"
                           zFract="0.28627408"/>
                     <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="-0.01122"
                           xFract="-0.00132938"
                           y3="-0.00892"
                           yFract="-0.00105687"
                           z3="4.21573"
                           zFract="0.18972682"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03676"
                           xFract="-0.00435545"
                           y3="-0.12525"
                           yFract="-0.01484005"
                           z3="8.40335"
                           zFract="0.37818857"/>
                     <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="2.13876"
                           xFract="0.25340758"
                           y3="2.13877"
                           yFract="0.25340877"
                           z3="4.21313"
                           zFract="0.18960981"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.08302"
                           xFract="0.24680332"
                           y3="2.06369"
                           yFract="0.24451303"
                           z3="8.49191"
                           zFract="0.38217417"/>
                     <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="4.22289"
                           xFract="0.50034242"
                           y3="2.13668"
                           yFract="0.25316114"
                           z3="6.30578"
                           zFract="0.28378848"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10523"
                           xFract="0.24943483"
                           y3="6.31576"
                           yFract="0.7483128"
                           z3="6.36224"
                           zFract="0.28632943"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.08671"
                           xFract="0.24724052"
                           y3="0.00526"
                           yFract="0.00062322"
                           z3="8.45206"
                           zFract="0.38038074"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.01702"
                           xFract="0.00201659"
                           y3="-0.00823"
                           yFract="-0.00097512"
                           z3="6.36607"
                           zFract="0.2865018"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33512"
                           xFract="0.75060664"
                           y3="4.23747"
                           yFract="0.50206991"
                           z3="8.47815"
                           zFract="0.38155491"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00642"
                           xFract="-0.00076066"
                           y3="6.33944"
                           yFract="0.75111848"
                           z3="8.45571"
                           zFract="0.380545"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33312"
                           xFract="0.75036967"
                           y3="-0.01297"
                           yFract="-0.00153673"
                           z3="8.42505"
                           zFract="0.37916517"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01272"
                           xFract="-0.00150711"
                           y3="4.2363"
                           yFract="0.50193128"
                           z3="6.37237"
                           zFract="0.28678533"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.38346"
                           xFract="0.75633412"
                           y3="2.11936"
                           yFract="0.251109"
                           z3="6.34512"
                           zFract="0.28555896"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2137"
                           xFract="0.49925355"
                           y3="2.11168"
                           yFract="0.25019905"
                           z3="4.20485"
                           zFract="0.18923717"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.07748"
                           xFract="0.24614692"
                           y3="4.22422"
                           yFract="0.5005"
                           z3="8.39195"
                           zFract="0.37767552"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08093"
                           xFract="0.24655569"
                           y3="4.2222"
                           yFract="0.50026066"
                           z3="4.24244"
                           zFract="0.19092889"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.23743"
                           xFract="0.50206517"
                           y3="4.26907"
                           yFract="0.50581398"
                           z3="6.35288"
                           zFract="0.28590819"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36227"
                           xFract="0.75382346"
                           y3="-0.00201"
                           yFract="-0.00023815"
                           z3="4.2118"
                           zFract="0.18954995"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09363"
                           xFract="0.24806043"
                           y3="0.02135"
                           yFract="0.00252962"
                           z3="4.23659"
                           zFract="0.19066562"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10176"
                           xFract="0.2490237"
                           y3="2.09402"
                           yFract="0.24810664"
                           z3="6.33486"
                           zFract="0.28509721"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0074"
                           xFract="-0.00087678"
                           y3="2.10535"
                           yFract="0.24944905"
                           z3="4.1906"
                           zFract="0.18859586"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33479"
                           xFract="0.75056754"
                           y3="4.20481"
                           yFract="0.49820024"
                           z3="4.25497"
                           zFract="0.1914928"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23967"
                           xFract="0.50233057"
                           y3="6.33078"
                           yFract="0.75009242"
                           z3="8.61021"
                           zFract="0.3874982"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32446"
                           xFract="0.7493436"
                           y3="6.32874"
                           yFract="0.74985071"
                           z3="6.37535"
                           zFract="0.28691944"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00193"
                           xFract="-0.00022867"
                           y3="6.33663"
                           yFract="0.75078555"
                           z3="4.25508"
                           zFract="0.19149775"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01126"
                           xFract="-0.00133412"
                           y3="2.11232"
                           yFract="0.25027488"
                           z3="8.52758"
                           zFract="0.38377948"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22001"
                           xFract="0.50000118"
                           y3="6.33329"
                           yFract="0.75038981"
                           z3="4.21039"
                           zFract="0.1894865"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22818"
                           xFract="0.50096919"
                           y3="2.11045"
                           yFract="0.25005332"
                           z3="8.47028"
                           zFract="0.38120072"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20703"
                           xFract="0.49846327"
                           y3="-0.01643"
                           yFract="-0.00194668"
                           z3="6.34052"
                           zFract="0.28535194"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.0531"
                           xFract="0.00629147"
                           y3="2.11215"
                           yFract="0.25025474"
                           z3="6.2366"
                           zFract="0.28067507"/>
                     <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="2.07443"
                           xFract="0.24578555"
                           y3="-0.17281"
                           yFract="-0.02047512"
                           z3="6.3659"
                           zFract="0.28649415"/>
                     <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="-0.00991"
                           xFract="-0.00117417"
                           y3="-0.00682"
                           yFract="-0.00080806"
                           z3="4.22002"
                           zFract="0.18991989"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.04033"
                           xFract="-0.00477844"
                           y3="-0.13601"
                           yFract="-0.01611493"
                           z3="8.40619"
                           zFract="0.37831638"/>
                     <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="2.14676"
                           xFract="0.25435545"
                           y3="2.1365"
                           yFract="0.25313981"
                           z3="4.22175"
                           zFract="0.18999775"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.07171"
                           xFract="0.24546327"
                           y3="2.06307"
                           yFract="0.24443957"
                           z3="8.48664"
                           zFract="0.38193699"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49947393"
                           y3="2.13164"
                           yFract="0.25256398"
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                           zFract="0.2844505"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75583886"
                           y3="0.00929"
                           yFract="0.00110071"
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                           zFract="0.28503645"/>
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.75458649"
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                           yFract="0.24275948"
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                           xFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.02143602"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25067654"
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                           yFract="0.51574171"
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                           zFract="0.28574977"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00060545"
                           y3="4.22381"
                           yFract="0.50045142"
                           z3="4.27729"
                           zFract="0.1924973"/>
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                           xFract="-0.00412441"
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                           yFract="0.51582938"
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                           zFract="0.37998155"/>
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                           xFract="0.2500"
                           y3="6.3300"
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                           xFract="0.24438033"
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                           xFract="0.5000"
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                     <bond atomRefs2="a29 a41" order="S"/>
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                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
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                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
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                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
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                     <bond atomRefs2="a39 a73" order="S"/>
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                     <bond atomRefs2="a40 a78" order="S"/>
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                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10474"
                           xFract="0.24937678"
                           y3="6.31998"
                           yFract="0.7488128"
                           z3="6.36102"
                           zFract="0.28627453"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.08312"
                           xFract="0.24681517"
                           y3="0.00584"
                           yFract="0.00069194"
                           z3="8.45281"
                           zFract="0.38041449"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.01487"
                           xFract="0.00176185"
                           y3="-0.01194"
                           yFract="-0.00141469"
                           z3="6.37097"
                           zFract="0.28672232"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33533"
                           xFract="0.75063152"
                           y3="4.24216"
                           yFract="0.50262559"
                           z3="8.48285"
                           zFract="0.38176643"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00594"
                           xFract="-0.00070379"
                           y3="6.34224"
                           yFract="0.75145024"
                           z3="8.4614"
                           zFract="0.38080108"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33549"
                           xFract="0.75065047"
                           y3="-0.01391"
                           yFract="-0.0016481"
                           z3="8.43085"
                           zFract="0.37942619"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0165"
                           xFract="-0.00195498"
                           y3="4.2376"
                           yFract="0.50208531"
                           z3="6.37853"
                           zFract="0.28706256"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.38782"
                           xFract="0.75685071"
                           y3="2.11986"
                           yFract="0.25116825"
                           z3="6.34757"
                           zFract="0.28566922"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2136"
                           xFract="0.49924171"
                           y3="2.11461"
                           yFract="0.25054621"
                           z3="4.21375"
                           zFract="0.18963771"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.07705"
                           xFract="0.24609597"
                           y3="4.22369"
                           yFract="0.5004372"
                           z3="8.39855"
                           zFract="0.37797255"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08118"
                           xFract="0.24658531"
                           y3="4.22254"
                           yFract="0.50030095"
                           z3="4.24174"
                           zFract="0.19089739"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.23657"
                           xFract="0.50196327"
                           y3="4.27064"
                           yFract="0.5060"
                           z3="6.3600"
                           zFract="0.28622862"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36295"
                           xFract="0.75390403"
                           y3="-0.00148"
                           yFract="-0.00017536"
                           z3="4.21547"
                           zFract="0.18971512"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09444"
                           xFract="0.2481564"
                           y3="0.02188"
                           yFract="0.00259242"
                           z3="4.23575"
                           zFract="0.19062781"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10444"
                           xFract="0.24934123"
                           y3="2.09193"
                           yFract="0.247859"
                           z3="6.33882"
                           zFract="0.28527543"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00434"
                           xFract="-0.00051422"
                           y3="2.10531"
                           yFract="0.24944431"
                           z3="4.19377"
                           zFract="0.18873852"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33337"
                           xFract="0.75039929"
                           y3="4.20543"
                           yFract="0.4982737"
                           z3="4.25588"
                           zFract="0.19153375"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24079"
                           xFract="0.50246327"
                           y3="6.33108"
                           yFract="0.75012796"
                           z3="8.6162"
                           zFract="0.38776778"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32668"
                           xFract="0.74960664"
                           y3="6.33371"
                           yFract="0.75043957"
                           z3="6.38243"
                           zFract="0.28723807"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0024"
                           xFract="-0.00028436"
                           y3="6.33745"
                           yFract="0.7508827"
                           z3="4.25248"
                           zFract="0.19138074"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.0095"
                           xFract="-0.00112559"
                           y3="2.11602"
                           yFract="0.25071327"
                           z3="8.52945"
                           zFract="0.38386364"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21504"
                           xFract="0.49941232"
                           y3="6.33426"
                           yFract="0.75050474"
                           z3="4.21772"
                           zFract="0.18981638"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22728"
                           xFract="0.50086256"
                           y3="2.11066"
                           yFract="0.2500782"
                           z3="8.46991"
                           zFract="0.38118407"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20972"
                           xFract="0.49878199"
                           y3="-0.01713"
                           yFract="-0.00202962"
                           z3="6.34753"
                           zFract="0.28566742"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
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                     <bond atomRefs2="a24 a61" order="S"/>
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                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
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                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10397"
                           xFract="0.24928555"
                           y3="6.31848"
                           yFract="0.74863507"
                           z3="6.37048"
                           zFract="0.28670027"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.07469"
                           xFract="0.24581635"
                           y3="0.00376"
                           yFract="0.0004455"
                           z3="8.45988"
                           zFract="0.38073267"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00891"
                           xFract="0.00105569"
                           y3="-0.01712"
                           yFract="-0.00202844"
                           z3="6.38047"
                           zFract="0.28714986"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33573"
                           xFract="0.75067891"
                           y3="4.25204"
                           yFract="0.50379621"
                           z3="8.49557"
                           zFract="0.38233888"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0015"
                           xFract="0.00017773"
                           y3="6.34283"
                           yFract="0.75152014"
                           z3="8.47407"
                           zFract="0.38137129"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34279"
                           xFract="0.7515154"
                           y3="-0.01458"
                           yFract="-0.00172749"
                           z3="8.44364"
                           zFract="0.3800018"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.02255"
                           xFract="-0.0026718"
                           y3="4.23801"
                           yFract="0.50213389"
                           z3="6.39167"
                           zFract="0.28765392"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3941"
                           xFract="0.75759479"
                           y3="2.1210"
                           yFract="0.25130332"
                           z3="6.35384"
                           zFract="0.2859514"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21584"
                           xFract="0.49950711"
                           y3="2.11955"
                           yFract="0.25113152"
                           z3="4.22929"
                           zFract="0.19033708"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.07667"
                           xFract="0.24605095"
                           y3="4.22565"
                           yFract="0.50066943"
                           z3="8.41173"
                           zFract="0.37856571"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08379"
                           xFract="0.24689455"
                           y3="4.22121"
                           yFract="0.50014336"
                           z3="4.24184"
                           zFract="0.19090189"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.23608"
                           xFract="0.50190521"
                           y3="4.26845"
                           yFract="0.50574052"
                           z3="6.37641"
                           zFract="0.28696715"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3609"
                           xFract="0.75366114"
                           y3="0.00029"
                           yFract="0.00003436"
                           z3="4.22035"
                           zFract="0.18993474"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09594"
                           xFract="0.24833412"
                           y3="0.02553"
                           yFract="0.00302488"
                           z3="4.2344"
                           zFract="0.19056706"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10721"
                           xFract="0.24966943"
                           y3="2.09137"
                           yFract="0.24779265"
                           z3="6.34654"
                           zFract="0.28562286"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00027"
                           xFract="0.00003199"
                           y3="2.10477"
                           yFract="0.24938033"
                           z3="4.20039"
                           zFract="0.18903645"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32951"
                           xFract="0.74994194"
                           y3="4.20532"
                           yFract="0.49826066"
                           z3="4.2624"
                           zFract="0.19182718"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23973"
                           xFract="0.50233768"
                           y3="6.33082"
                           yFract="0.75009716"
                           z3="8.62987"
                           zFract="0.38838299"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33208"
                           xFract="0.75024645"
                           y3="6.34186"
                           yFract="0.75140521"
                           z3="6.39026"
                           zFract="0.28759046"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00441"
                           xFract="-0.00052251"
                           y3="6.33909"
                           yFract="0.75107701"
                           z3="4.2471"
                           zFract="0.19113861"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00583"
                           xFract="-0.00069076"
                           y3="2.12542"
                           yFract="0.25182701"
                           z3="8.53233"
                           zFract="0.38399325"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20887"
                           xFract="0.49868128"
                           y3="6.33716"
                           yFract="0.75084834"
                           z3="4.23118"
                           zFract="0.19042214"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22677"
                           xFract="0.50080213"
                           y3="2.11125"
                           yFract="0.2501481"
                           z3="8.46937"
                           zFract="0.38115977"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21683"
                           xFract="0.49962441"
                           y3="-0.01869"
                           yFract="-0.00221445"
                           z3="6.36246"
                           zFract="0.28633933"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.04649"
                           xFract="0.00550829"
                           y3="2.1118"
                           yFract="0.25021327"
                           z3="6.22706"
                           zFract="0.28024572"/>
                     <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="2.07035"
                           xFract="0.24530213"
                           y3="-0.16503"
                           yFract="-0.01955332"
                           z3="6.38939"
                           zFract="0.28755131"/>
                     <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="-0.01462"
                           xFract="-0.00173223"
                           y3="0.00533"
                           yFract="0.00063152"
                           z3="4.2265"
                           zFract="0.19021152"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.04677"
                           xFract="-0.00554147"
                           y3="-0.14968"
                           yFract="-0.0177346"
                           z3="8.41045"
                           zFract="0.3785081"/>
                     <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="2.16385"
                           xFract="0.25638033"
                           y3="2.14625"
                           yFract="0.25429502"
                           z3="4.23786"
                           zFract="0.19072277"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.05169"
                           xFract="0.24309123"
                           y3="2.06413"
                           yFract="0.24456517"
                           z3="8.48767"
                           zFract="0.38198335"/>
                     <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="4.22496"
                           xFract="0.50058768"
                           y3="2.13978"
                           yFract="0.25352844"
                           z3="6.33622"
                           zFract="0.28515842"/>
                     <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="6.38691"
                           xFract="0.75674289"
                           y3="-0.00037"
                           yFract="-0.00004384"
                           z3="6.3366"
                           zFract="0.28517552"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
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                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10178"
                           xFract="0.24902607"
                           y3="6.32049"
                           yFract="0.74887322"
                           z3="6.37422"
                           zFract="0.28686859"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.07093"
                           xFract="0.24537085"
                           y3="0.00209"
                           yFract="0.00024763"
                           z3="8.46833"
                           zFract="0.38111296"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.01004"
                           xFract="0.00118957"
                           y3="-0.01614"
                           yFract="-0.00191232"
                           z3="6.38123"
                           zFract="0.28718407"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33537"
                           xFract="0.75063626"
                           y3="4.25656"
                           yFract="0.50433175"
                           z3="8.50511"
                           zFract="0.38276823"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00038"
                           xFract="0.00004502"
                           y3="6.34258"
                           yFract="0.75149052"
                           z3="8.48034"
                           zFract="0.38165347"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34723"
                           xFract="0.75204147"
                           y3="-0.01417"
                           yFract="-0.00167891"
                           z3="8.45082"
                           zFract="0.38032493"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.02185"
                           xFract="-0.00258886"
                           y3="4.23622"
                           yFract="0.5019218"
                           z3="6.3950"
                           zFract="0.28780378"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.39262"
                           xFract="0.75741943"
                           y3="2.1209"
                           yFract="0.25129147"
                           z3="6.3580"
                           zFract="0.28613861"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21864"
                           xFract="0.49983886"
                           y3="2.11816"
                           yFract="0.25096682"
                           z3="4.22869"
                           zFract="0.19031008"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.07623"
                           xFract="0.24599882"
                           y3="4.22774"
                           yFract="0.50091706"
                           z3="8.41762"
                           zFract="0.37883078"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08503"
                           xFract="0.24704147"
                           y3="4.22087"
                           yFract="0.50010308"
                           z3="4.24497"
                           zFract="0.19104275"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.23819"
                           xFract="0.50215521"
                           y3="4.2656"
                           yFract="0.50540284"
                           z3="6.38385"
                           zFract="0.28730198"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35816"
                           xFract="0.75333649"
                           y3="0.00198"
                           yFract="0.0002346"
                           z3="4.21873"
                           zFract="0.18986184"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09632"
                           xFract="0.24837915"
                           y3="0.02804"
                           yFract="0.00332227"
                           z3="4.23817"
                           zFract="0.19073672"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10351"
                           xFract="0.24923104"
                           y3="2.09398"
                           yFract="0.2481019"
                           z3="6.34891"
                           zFract="0.28572952"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00127"
                           xFract="-0.00015047"
                           y3="2.10461"
                           yFract="0.24936137"
                           z3="4.19973"
                           zFract="0.18900675"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32911"
                           xFract="0.74989455"
                           y3="4.20333"
                           yFract="0.49802488"
                           z3="4.26968"
                           zFract="0.19215482"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23638"
                           xFract="0.50194076"
                           y3="6.33119"
                           yFract="0.750141"
                           z3="8.63635"
                           zFract="0.38867462"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33502"
                           xFract="0.75059479"
                           y3="6.34086"
                           yFract="0.75128673"
                           z3="6.38513"
                           zFract="0.28735959"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00316"
                           xFract="-0.00037441"
                           y3="6.3387"
                           yFract="0.75103081"
                           z3="4.24803"
                           zFract="0.19118047"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00556"
                           xFract="-0.00065877"
                           y3="2.12956"
                           yFract="0.25231754"
                           z3="8.53236"
                           zFract="0.3839946"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21065"
                           xFract="0.49889218"
                           y3="6.33866"
                           yFract="0.75102607"
                           z3="4.23364"
                           zFract="0.19053285"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2285"
                           xFract="0.50100711"
                           y3="2.10941"
                           yFract="0.24993009"
                           z3="8.47321"
                           zFract="0.38133258"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21797"
                           xFract="0.49975948"
                           y3="-0.01931"
                           yFract="-0.00228791"
                           z3="6.36879"
                           zFract="0.28662421"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.04409"
                           xFract="0.00522393"
                           y3="2.11168"
                           yFract="0.25019905"
                           z3="6.23087"
                           zFract="0.28041719"/>
                     <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="2.07152"
                           xFract="0.24544076"
                           y3="-0.16842"
                           yFract="-0.01995498"
                           z3="6.3930"
                           zFract="0.28771377"/>
                     <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="-0.01178"
                           xFract="-0.00139573"
                           y3="0.00901"
                           yFract="0.00106754"
                           z3="4.22711"
                           zFract="0.19023897"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.04993"
                           xFract="-0.00591588"
                           y3="-0.15121"
                           yFract="-0.01791588"
                           z3="8.41416"
                           zFract="0.37867507"/>
                     <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="2.16475"
                           xFract="0.25648697"
                           y3="2.14564"
                           yFract="0.25422275"
                           z3="4.2410"
                           zFract="0.19086409"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.05002"
                           xFract="0.24289336"
                           y3="2.06398"
                           yFract="0.24454739"
                           z3="8.49304"
                           zFract="0.38222502"/>
                     <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="4.23271"
                           xFract="0.50150592"
                           y3="2.1380"
                           yFract="0.25331754"
                           z3="6.34458"
                           zFract="0.28553465"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75662678"
                           y3="0.00388"
                           yFract="0.00045972"
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                           zFract="0.28520747"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00330332"
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                           zFract="0.18915662"/>
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                           xFract="0.50978791"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.24677014"
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                           xFract="0.75784005"
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                           xFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.24982109"
                           y3="4.3408"
                           yFract="0.5143128"
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                           zFract="0.28676598"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00027725"
                           y3="4.21006"
                           yFract="0.49882227"
                           z3="4.27996"
                           zFract="0.19261746"/>
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                           xFract="-0.00393365"
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                           xFract="0.2500"
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                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.24558057"
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                           xFract="0.23419431"
                           y3="6.37837"
                           yFract="0.75573104"
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                           xFract="0.5000"
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                           xFract="0.47910664"
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                     <bond atomRefs2="a29 a41" order="S"/>
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                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
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                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
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                     <bond atomRefs2="a40 a78" order="S"/>
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                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" 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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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09959"
                           xFract="0.24876659"
                           y3="6.32477"
                           yFract="0.74938033"
                           z3="6.3742"
                           zFract="0.28686769"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.0687"
                           xFract="0.24510664"
                           y3="0.00133"
                           yFract="0.00015758"
                           z3="8.47487"
                           zFract="0.38140729"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.01257"
                           xFract="0.00148934"
                           y3="-0.01466"
                           yFract="-0.00173697"
                           z3="6.38044"
                           zFract="0.28714851"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33492"
                           xFract="0.75058294"
                           y3="4.25948"
                           yFract="0.50467773"
                           z3="8.51224"
                           zFract="0.38308911"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00332"
                           xFract="-0.00039336"
                           y3="6.34317"
                           yFract="0.75156043"
                           z3="8.48444"
                           zFract="0.38183798"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3501"
                           xFract="0.75238152"
                           y3="-0.01386"
                           yFract="-0.00164218"
                           z3="8.45588"
                           zFract="0.38055266"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.02035"
                           xFract="-0.00241114"
                           y3="4.23471"
                           yFract="0.50174289"
                           z3="6.39604"
                           zFract="0.28785059"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.39045"
                           xFract="0.75716232"
                           y3="2.12056"
                           yFract="0.25125118"
                           z3="6.36099"
                           zFract="0.28627318"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22072"
                           xFract="0.50008531"
                           y3="2.11602"
                           yFract="0.25071327"
                           z3="4.22581"
                           zFract="0.19018047"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.07573"
                           xFract="0.24593957"
                           y3="4.22901"
                           yFract="0.50106754"
                           z3="8.4215"
                           zFract="0.3790054"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08546"
                           xFract="0.24709242"
                           y3="4.22114"
                           yFract="0.50013507"
                           z3="4.24794"
                           zFract="0.19117642"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.24025"
                           xFract="0.50239929"
                           y3="4.26403"
                           yFract="0.50521682"
                           z3="6.38837"
                           zFract="0.2875054"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35632"
                           xFract="0.75311848"
                           y3="0.0033"
                           yFract="0.000391"
                           z3="4.21666"
                           zFract="0.18976868"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09648"
                           xFract="0.2483981"
                           y3="0.02954"
                           yFract="0.0035"
                           z3="4.24229"
                           zFract="0.19092214"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09965"
                           xFract="0.2487737"
                           y3="2.0961"
                           yFract="0.24835308"
                           z3="6.35009"
                           zFract="0.28578263"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00339"
                           xFract="-0.00040166"
                           y3="2.10463"
                           yFract="0.24936374"
                           z3="4.19784"
                           zFract="0.18892169"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32956"
                           xFract="0.74994787"
                           y3="4.20153"
                           yFract="0.49781161"
                           z3="4.27524"
                           zFract="0.19240504"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2337"
                           xFract="0.50162322"
                           y3="6.33179"
                           yFract="0.75021209"
                           z3="8.64043"
                           zFract="0.38885824"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33696"
                           xFract="0.75082464"
                           y3="6.33874"
                           yFract="0.75103555"
                           z3="6.37963"
                           zFract="0.28711206"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00129"
                           xFract="-0.00015284"
                           y3="6.3380"
                           yFract="0.75094787"
                           z3="4.24998"
                           zFract="0.19126823"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00596"
                           xFract="-0.00070616"
                           y3="2.13188"
                           yFract="0.25259242"
                           z3="8.53207"
                           zFract="0.38398155"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21286"
                           xFract="0.49915403"
                           y3="6.33954"
                           yFract="0.75113033"
                           z3="4.2341"
                           zFract="0.19055356"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23014"
                           xFract="0.50120142"
                           y3="2.10734"
                           yFract="0.24968483"
                           z3="8.47727"
                           zFract="0.3815153"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21758"
                           xFract="0.49971327"
                           y3="-0.01965"
                           yFract="-0.0023282"
                           z3="6.37263"
                           zFract="0.28679703"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
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                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10472"
                           xFract="0.24937441"
                           y3="6.32024"
                           yFract="0.7488436"
                           z3="6.37543"
                           zFract="0.28692304"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.06693"
                           xFract="0.24489692"
                           y3="0.00299"
                           yFract="0.00035427"
                           z3="8.4790"
                           zFract="0.38159316"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.01217"
                           xFract="0.00144194"
                           y3="-0.01373"
                           yFract="-0.00162678"
                           z3="6.3830"
                           zFract="0.28726373"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33383"
                           xFract="0.75045379"
                           y3="4.26185"
                           yFract="0.50495853"
                           z3="8.51708"
                           zFract="0.38330693"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00411"
                           xFract="-0.00048697"
                           y3="6.34393"
                           yFract="0.75165047"
                           z3="8.48814"
                           zFract="0.3820045"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35249"
                           xFract="0.75266469"
                           y3="-0.01351"
                           yFract="-0.00160071"
                           z3="8.4595"
                           zFract="0.38071557"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01928"
                           xFract="-0.00228436"
                           y3="4.23533"
                           yFract="0.50181635"
                           z3="6.40002"
                           zFract="0.2880297"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.38888"
                           xFract="0.7569763"
                           y3="2.11857"
                           yFract="0.2510154"
                           z3="6.3652"
                           zFract="0.28646265"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22006"
                           xFract="0.50000711"
                           y3="2.11606"
                           yFract="0.25071801"
                           z3="4.2271"
                           zFract="0.19023852"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.07508"
                           xFract="0.24586256"
                           y3="4.22942"
                           yFract="0.50111611"
                           z3="8.42516"
                           zFract="0.37917012"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08529"
                           xFract="0.24707227"
                           y3="4.22119"
                           yFract="0.500141"
                           z3="4.25166"
                           zFract="0.19134383"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.24036"
                           xFract="0.50241232"
                           y3="4.26531"
                           yFract="0.50536848"
                           z3="6.39281"
                           zFract="0.28770522"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35923"
                           xFract="0.75346327"
                           y3="0.0032"
                           yFract="0.00037915"
                           z3="4.21869"
                           zFract="0.18986004"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.0968"
                           xFract="0.24843602"
                           y3="0.02966"
                           yFract="0.00351422"
                           z3="4.2457"
                           zFract="0.19107561"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10056"
                           xFract="0.24888152"
                           y3="2.09691"
                           yFract="0.24844905"
                           z3="6.35313"
                           zFract="0.28591944"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00417"
                           xFract="-0.00049408"
                           y3="2.10428"
                           yFract="0.24932227"
                           z3="4.19933"
                           zFract="0.18898875"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33022"
                           xFract="0.75002607"
                           y3="4.2019"
                           yFract="0.49785545"
                           z3="4.27732"
                           zFract="0.19249865"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2318"
                           xFract="0.5013981"
                           y3="6.33323"
                           yFract="0.7503827"
                           z3="8.64286"
                           zFract="0.3889676"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33856"
                           xFract="0.75101422"
                           y3="6.33871"
                           yFract="0.75103199"
                           z3="6.38582"
                           zFract="0.28739064"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00069"
                           xFract="-0.00008175"
                           y3="6.33722"
                           yFract="0.75085545"
                           z3="4.2501"
                           zFract="0.19127363"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00488"
                           xFract="-0.0005782"
                           y3="2.13249"
                           yFract="0.25266469"
                           z3="8.53228"
                           zFract="0.383991"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21347"
                           xFract="0.4992263"
                           y3="6.33827"
                           yFract="0.75097986"
                           z3="4.23709"
                           zFract="0.19068812"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23177"
                           xFract="0.50139455"
                           y3="2.10487"
                           yFract="0.24939218"
                           z3="8.48346"
                           zFract="0.38179388"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2183"
                           xFract="0.49979858"
                           y3="-0.01799"
                           yFract="-0.00213152"
                           z3="6.37874"
                           zFract="0.28707201"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.04233"
                           xFract="0.0050154"
                           y3="2.11119"
                           yFract="0.250141"
                           z3="6.2393"
                           zFract="0.28079658"/>
                     <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="2.07224"
                           xFract="0.24552607"
                           y3="-0.17104"
                           yFract="-0.0202654"
                           z3="6.39729"
                           zFract="0.28790684"/>
                     <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="-0.01035"
                           xFract="-0.0012263"
                           y3="0.01303"
                           yFract="0.00154384"
                           z3="4.22578"
                           zFract="0.19017912"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0541"
                           xFract="-0.00640995"
                           y3="-0.15288"
                           yFract="-0.01811374"
                           z3="8.41755"
                           zFract="0.37882763"/>
                     <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="2.16358"
                           xFract="0.25634834"
                           y3="2.14446"
                           yFract="0.25408294"
                           z3="4.24391"
                           zFract="0.19099505"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.05039"
                           xFract="0.2429372"
                           y3="2.06335"
                           yFract="0.24447275"
                           z3="8.50032"
                           zFract="0.38255266"/>
                     <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="4.23643"
                           xFract="0.50194668"
                           y3="2.13685"
                           yFract="0.25318128"
                           z3="6.34963"
                           zFract="0.28576193"/>
                     <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="6.38621"
                           xFract="0.75665995"
                           y3="0.00766"
                           yFract="0.00090758"
                           z3="6.3345"
                           zFract="0.28508101"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.26645"
                           xFract="0.50550355"
                           y3="0.02821"
                           yFract="0.00334242"
                           z3="4.21154"
                           zFract="0.18953825"/>
                     <atom elementType="O"
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                           x3="4.31807"
                           xFract="0.51161967"
                           y3="-0.01682"
                           yFract="-0.00199289"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" 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.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10119"
                           xFract="0.24895616"
                           y3="6.32239"
                           yFract="0.74909834"
                           z3="6.3788"
                           zFract="0.28707471"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.06274"
                           xFract="0.24440047"
                           y3="0.0051"
                           yFract="0.00060427"
                           z3="8.48503"
                           zFract="0.38186454"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.01256"
                           xFract="0.00148815"
                           y3="-0.01307"
                           yFract="-0.00154858"
                           z3="6.38734"
                           zFract="0.28745905"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33188"
                           xFract="0.75022275"
                           y3="4.26642"
                           yFract="0.5055"
                           z3="8.52556"
                           zFract="0.38368857"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00526"
                           xFract="-0.00062322"
                           y3="6.34493"
                           yFract="0.75176896"
                           z3="8.49426"
                           zFract="0.38227993"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35792"
                           xFract="0.75330806"
                           y3="-0.01317"
                           yFract="-0.00156043"
                           z3="8.46811"
                           zFract="0.38110306"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01874"
                           xFract="-0.00222038"
                           y3="4.23695"
                           yFract="0.50200829"
                           z3="6.40702"
                           zFract="0.28834473"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3866"
                           xFract="0.75670616"
                           y3="2.11581"
                           yFract="0.25068839"
                           z3="6.37231"
                           zFract="0.28678263"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21924"
                           xFract="0.49990995"
                           y3="2.11631"
                           yFract="0.25074763"
                           z3="4.22965"
                           zFract="0.19035329"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.07416"
                           xFract="0.24575355"
                           y3="4.23018"
                           yFract="0.50120616"
                           z3="8.43187"
                           zFract="0.3794721"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08538"
                           xFract="0.24708294"
                           y3="4.22103"
                           yFract="0.50012204"
                           z3="4.2568"
                           zFract="0.19157516"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.24218"
                           xFract="0.50262796"
                           y3="4.2654"
                           yFract="0.50537915"
                           z3="6.4008"
                           zFract="0.28806481"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36239"
                           xFract="0.75383768"
                           y3="0.00243"
                           yFract="0.00028791"
                           z3="4.2212"
                           zFract="0.189973"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09745"
                           xFract="0.24851303"
                           y3="0.02989"
                           yFract="0.00354147"
                           z3="4.25131"
                           zFract="0.19132808"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10218"
                           xFract="0.24907346"
                           y3="2.09791"
                           yFract="0.24856754"
                           z3="6.35868"
                           zFract="0.28616922"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00466"
                           xFract="-0.00055213"
                           y3="2.10377"
                           yFract="0.24926185"
                           z3="4.2031"
                           zFract="0.18915842"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33102"
                           xFract="0.75012085"
                           y3="4.20327"
                           yFract="0.49801777"
                           z3="4.28107"
                           zFract="0.19266742"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22828"
                           xFract="0.50098104"
                           y3="6.33587"
                           yFract="0.7506955"
                           z3="8.64832"
                           zFract="0.38921332"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3415"
                           xFract="0.75136256"
                           y3="6.33882"
                           yFract="0.75104502"
                           z3="6.39439"
                           zFract="0.28777633"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00041"
                           xFract="0.00004858"
                           y3="6.33639"
                           yFract="0.75075711"
                           z3="4.25014"
                           zFract="0.19127543"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00241"
                           xFract="-0.00028555"
                           y3="2.13364"
                           yFract="0.25280095"
                           z3="8.53339"
                           zFract="0.38404095"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21575"
                           xFract="0.49949645"
                           y3="6.33713"
                           yFract="0.75084479"
                           z3="4.24161"
                           zFract="0.19089154"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23481"
                           xFract="0.50175474"
                           y3="2.10177"
                           yFract="0.24902488"
                           z3="8.49476"
                           zFract="0.38230243"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21961"
                           xFract="0.49995379"
                           y3="-0.01616"
                           yFract="-0.00191469"
                           z3="6.38839"
                           zFract="0.2875063"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.04099"
                           xFract="0.00485664"
                           y3="2.11076"
                           yFract="0.25009005"
                           z3="6.24673"
                           zFract="0.28113096"/>
                     <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="2.07279"
                           xFract="0.24559123"
                           y3="-0.1710"
                           yFract="-0.02026066"
                           z3="6.4044"
                           zFract="0.28822682"/>
                     <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="-0.01044"
                           xFract="-0.00123697"
                           y3="0.0175"
                           yFract="0.00207346"
                           z3="4.22367"
                           zFract="0.19008416"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.05879"
                           xFract="-0.00696564"
                           y3="-0.15492"
                           yFract="-0.01835545"
                           z3="8.41945"
                           zFract="0.37891314"/>
                     <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="2.16175"
                           xFract="0.25613152"
                           y3="2.14488"
                           yFract="0.2541327"
                           z3="4.24688"
                           zFract="0.19112871"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.05072"
                           xFract="0.2429763"
                           y3="2.06403"
                           yFract="0.24455332"
                           z3="8.50656"
                           zFract="0.38283348"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.50171682"
                           y3="2.1384"
                           yFract="0.25336493"
                           z3="6.35094"
                           zFract="0.28582088"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75695024"
                           y3="0.00759"
                           yFract="0.00089929"
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                           zFract="0.28487264"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00342536"
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                           xFract="0.51352962"
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                           yFract="0.2500"
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                           xFract="0.2500"
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                           xFract="0.5000"
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                           yFract="0.49804739"
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                           yFract="0.50101185"
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                     <bond atomRefs2="a30 a50" order="S"/>
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                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
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                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
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                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09874"
                           xFract="0.24866588"
                           y3="6.32402"
                           yFract="0.74929147"
                           z3="6.37979"
                           zFract="0.28711926"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.06172"
                           xFract="0.24427962"
                           y3="0.00556"
                           yFract="0.00065877"
                           z3="8.4859"
                           zFract="0.38190369"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.01263"
                           xFract="0.00149645"
                           y3="-0.01315"
                           yFract="-0.00155806"
                           z3="6.38843"
                           zFract="0.2875081"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33143"
                           xFract="0.75016943"
                           y3="4.2674"
                           yFract="0.50561611"
                           z3="8.52715"
                           zFract="0.38376013"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00526"
                           xFract="-0.00062322"
                           y3="6.34509"
                           yFract="0.75178791"
                           z3="8.49543"
                           zFract="0.38233258"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35922"
                           xFract="0.75346209"
                           y3="-0.01314"
                           yFract="-0.00155687"
                           z3="8.47018"
                           zFract="0.38119622"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0189"
                           xFract="-0.00223934"
                           y3="4.23752"
                           yFract="0.50207583"
                           z3="6.40866"
                           zFract="0.28841854"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.38626"
                           xFract="0.75666588"
                           y3="2.11526"
                           yFract="0.25062322"
                           z3="6.37382"
                           zFract="0.28685059"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21896"
                           xFract="0.49987678"
                           y3="2.11654"
                           yFract="0.25077488"
                           z3="4.2305"
                           zFract="0.19039154"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.0740"
                           xFract="0.2457346"
                           y3="4.23029"
                           yFract="0.50121919"
                           z3="8.43329"
                           zFract="0.379536"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08542"
                           xFract="0.24708768"
                           y3="4.22094"
                           yFract="0.50011137"
                           z3="4.25767"
                           zFract="0.19161431"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.24272"
                           xFract="0.50269194"
                           y3="4.26522"
                           yFract="0.50535782"
                           z3="6.40247"
                           zFract="0.28813996"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36301"
                           xFract="0.75391114"
                           y3="0.00207"
                           yFract="0.00024526"
                           z3="4.22181"
                           zFract="0.19000045"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09761"
                           xFract="0.24853199"
                           y3="0.02984"
                           yFract="0.00353555"
                           z3="4.25235"
                           zFract="0.19137489"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10284"
                           xFract="0.24915166"
                           y3="2.09796"
                           yFract="0.24857346"
                           z3="6.35998"
                           zFract="0.28622772"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00452"
                           xFract="-0.00053555"
                           y3="2.10366"
                           yFract="0.24924882"
                           z3="4.20431"
                           zFract="0.18921287"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33113"
                           xFract="0.75013389"
                           y3="4.20383"
                           yFract="0.49808412"
                           z3="4.28162"
                           zFract="0.19269217"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22757"
                           xFract="0.50089692"
                           y3="6.33649"
                           yFract="0.75076896"
                           z3="8.64955"
                           zFract="0.38926868"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34211"
                           xFract="0.75143483"
                           y3="6.33901"
                           yFract="0.75106754"
                           z3="6.39654"
                           zFract="0.28787309"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00056"
                           xFract="0.00006635"
                           y3="6.33631"
                           yFract="0.75074763"
                           z3="4.24999"
                           zFract="0.19126868"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00169"
                           xFract="-0.00020024"
                           y3="2.13379"
                           yFract="0.25281872"
                           z3="8.53378"
                           zFract="0.38405851"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21632"
                           xFract="0.49956398"
                           y3="6.33693"
                           yFract="0.75082109"
                           z3="4.24258"
                           zFract="0.19093519"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23547"
                           xFract="0.50183294"
                           y3="2.10132"
                           yFract="0.24897156"
                           z3="8.49732"
                           zFract="0.38241764"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21997"
                           xFract="0.49999645"
                           y3="-0.01584"
                           yFract="-0.00187678"
                           z3="6.39035"
                           zFract="0.28759451"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.04072"
                           xFract="0.00482464"
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                     <bond atomRefs2="a16 a51" order="S"/>
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                     <bond atomRefs2="a16 a75" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a68" order="S"/>
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                     <bond atomRefs2="a17 a65" order="S"/>
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                     <bond atomRefs2="a18 a43" order="S"/>
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                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
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                     <bond atomRefs2="a21 a44" order="S"/>
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                     <bond atomRefs2="a21 a46" order="S"/>
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                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a46" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a61" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" 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.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10508"
                           xFract="0.24941706"
                           y3="6.3261"
                           yFract="0.74953791"
                           z3="6.38673"
                           zFract="0.28743159"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.05484"
                           xFract="0.24346445"
                           y3="0.00918"
                           yFract="0.00108768"
                           z3="8.48543"
                           zFract="0.38188254"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.01121"
                           xFract="0.0013282"
                           y3="-0.01299"
                           yFract="-0.0015391"
                           z3="6.3931"
                           zFract="0.28771827"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3287"
                           xFract="0.74984597"
                           y3="4.27237"
                           yFract="0.50620498"
                           z3="8.53163"
                           zFract="0.38396175"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00766"
                           xFract="-0.00090758"
                           y3="6.34521"
                           yFract="0.75180213"
                           z3="8.50225"
                           zFract="0.38263951"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.36681"
                           xFract="0.75436137"
                           y3="-0.01419"
                           yFract="-0.00168128"
                           z3="8.48646"
                           zFract="0.38192889"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.02139"
                           xFract="-0.00253436"
                           y3="4.23978"
                           yFract="0.5023436"
                           z3="6.41581"
                           zFract="0.28874032"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.38799"
                           xFract="0.75687085"
                           y3="2.11356"
                           yFract="0.2504218"
                           z3="6.37867"
                           zFract="0.28706886"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21776"
                           xFract="0.4997346"
                           y3="2.11824"
                           yFract="0.2509763"
                           z3="4.2365"
                           zFract="0.19066157"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.07521"
                           xFract="0.24587796"
                           y3="4.2302"
                           yFract="0.50120853"
                           z3="8.43722"
                           zFract="0.37971287"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08741"
                           xFract="0.24732346"
                           y3="4.22173"
                           yFract="0.50020498"
                           z3="4.25975"
                           zFract="0.19170792"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.24421"
                           xFract="0.50286848"
                           y3="4.26399"
                           yFract="0.50521209"
                           z3="6.40832"
                           zFract="0.28840324"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36127"
                           xFract="0.75370498"
                           y3="-0.00189"
                           yFract="-0.00022393"
                           z3="4.22198"
                           zFract="0.1900081"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09995"
                           xFract="0.24880924"
                           y3="0.02862"
                           yFract="0.003391"
                           z3="4.25194"
                           zFract="0.19135644"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10759"
                           xFract="0.24971445"
                           y3="2.09791"
                           yFract="0.24856754"
                           z3="6.36681"
                           zFract="0.2865351"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00051"
                           xFract="-0.00006043"
                           y3="2.10404"
                           yFract="0.24929384"
                           z3="4.21537"
                           zFract="0.18971062"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33085"
                           xFract="0.75010071"
                           y3="4.20859"
                           yFract="0.4986481"
                           z3="4.28094"
                           zFract="0.19266157"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22443"
                           xFract="0.50052488"
                           y3="6.33943"
                           yFract="0.7511173"
                           z3="8.65527"
                           zFract="0.3895261"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34123"
                           xFract="0.75133057"
                           y3="6.34177"
                           yFract="0.75139455"
                           z3="6.40509"
                           zFract="0.28825788"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00165"
                           xFract="0.0001955"
                           y3="6.33725"
                           yFract="0.750859"
                           z3="4.24599"
                           zFract="0.19108866"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0031"
                           xFract="0.0003673"
                           y3="2.1331"
                           yFract="0.25273697"
                           z3="8.53873"
                           zFract="0.38428128"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22018"
                           xFract="0.50002133"
                           y3="6.33788"
                           yFract="0.75093365"
                           z3="4.24865"
                           zFract="0.19120837"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23839"
                           xFract="0.50217891"
                           y3="2.10442"
                           yFract="0.24933886"
                           z3="8.51012"
                           zFract="0.3829937"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22515"
                           xFract="0.50061019"
                           y3="-0.0197"
                           yFract="-0.00233412"
                           z3="6.39396"
                           zFract="0.28775698"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.04227"
                           xFract="0.00500829"
                           y3="2.11112"
                           yFract="0.2501327"
                           z3="6.25835"
                           zFract="0.28165392"/>
                     <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="2.07535"
                           xFract="0.24589455"
                           y3="-0.16658"
                           yFract="-0.01973697"
                           z3="6.42107"
                           zFract="0.28897705"/>
                     <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="-0.00403"
                           xFract="-0.00047749"
                           y3="0.02718"
                           yFract="0.00322038"
                           z3="4.22154"
                           zFract="0.1899883"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.06846"
                           xFract="-0.00811137"
                           y3="-0.15942"
                           yFract="-0.01888863"
                           z3="8.42414"
                           zFract="0.37912421"/>
                     <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="2.15823"
                           xFract="0.25571445"
                           y3="2.14441"
                           yFract="0.25407701"
                           z3="4.25119"
                           zFract="0.19132268"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.05287"
                           xFract="0.24323104"
                           y3="2.07031"
                           yFract="0.24529739"
                           z3="8.51812"
                           zFract="0.38335374"/>
                     <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="4.23006"
                           xFract="0.50119194"
                           y3="2.13897"
                           yFract="0.25343246"
                           z3="6.35913"
                           zFract="0.28618947"/>
                     <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="6.38999"
                           xFract="0.75710782"
                           y3="0.0054"
                           yFract="0.00063981"
                           z3="6.32388"
                           zFract="0.28460306"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.26684"
                           xFract="0.50554976"
                           y3="0.0279"
                           yFract="0.00330569"
                           z3="4.20904"
                           zFract="0.18942574"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.36094"
                           xFract="0.51669905"
                           y3="-0.01224"
                           yFract="-0.00145024"
                           z3="8.55309"
                           zFract="0.38492754"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.28308"
                           xFract="0.74444076"
                           y3="2.09149"
                           yFract="0.24780687"
                           z3="4.23661"
                           zFract="0.19066652"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.41098"
                           xFract="0.75959479"
                           y3="1.98205"
                           yFract="0.23484005"
                           z3="8.48234"
                           zFract="0.38174347"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.24">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.25027133"
                           z3="6.38064"
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                           yFract="0.25091351"
                           z3="4.23807"
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                           y3="0.0000"
                           yFract="0.0000"
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                           y3="4.22265"
                           yFract="0.50031398"
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                           zFract="0.19177003"/>
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                           y3="2.1100"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="4.26415"
                           yFract="0.50523104"
                           z3="6.41047"
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                           xFract="0.75374408"
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                           zFract="0.1899865"/>
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                           xFract="0.2489455"
                           y3="0.02791"
                           yFract="0.00330687"
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                           y3="6.3300"
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                           yFract="0.75128318"
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                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10126"
                           xFract="0.24896445"
                           y3="6.32163"
                           yFract="0.74900829"
                           z3="6.39435"
                           zFract="0.28777453"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.04957"
                           xFract="0.24284005"
                           y3="0.01394"
                           yFract="0.00165166"
                           z3="8.48731"
                           zFract="0.38196715"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00932"
                           xFract="0.00110427"
                           y3="-0.01447"
                           yFract="-0.00171445"
                           z3="6.39505"
                           zFract="0.28780603"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32797"
                           xFract="0.74975948"
                           y3="4.27612"
                           yFract="0.50664929"
                           z3="8.53537"
                           zFract="0.38413006"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00883"
                           xFract="-0.00104621"
                           y3="6.34568"
                           yFract="0.75185782"
                           z3="8.50926"
                           zFract="0.382955"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3696"
                           xFract="0.75469194"
                           y3="-0.01432"
                           yFract="-0.00169668"
                           z3="8.50117"
                           zFract="0.38259091"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.02264"
                           xFract="-0.00268246"
                           y3="4.24196"
                           yFract="0.5026019"
                           z3="6.41938"
                           zFract="0.28890099"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.38938"
                           xFract="0.75703555"
                           y3="2.11092"
                           yFract="0.250109"
                           z3="6.38276"
                           zFract="0.28725293"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21836"
                           xFract="0.49980569"
                           y3="2.11714"
                           yFract="0.25084597"
                           z3="4.23975"
                           zFract="0.19080783"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.07541"
                           xFract="0.24590166"
                           y3="4.23061"
                           yFract="0.50125711"
                           z3="8.44323"
                           zFract="0.37998335"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08791"
                           xFract="0.2473827"
                           y3="4.22364"
                           yFract="0.50043128"
                           z3="4.26262"
                           zFract="0.19183708"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.24355"
                           xFract="0.50279028"
                           y3="4.26432"
                           yFract="0.50525118"
                           z3="6.41277"
                           zFract="0.28860351"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36197"
                           xFract="0.75378791"
                           y3="-0.00191"
                           yFract="-0.0002263"
                           z3="4.22099"
                           zFract="0.18996355"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.10235"
                           xFract="0.2490936"
                           y3="0.02714"
                           yFract="0.00321564"
                           z3="4.25099"
                           zFract="0.19131368"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10899"
                           xFract="0.24988033"
                           y3="2.09811"
                           yFract="0.24859123"
                           z3="6.37251"
                           zFract="0.28679163"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00078"
                           xFract="0.00009242"
                           y3="2.10553"
                           yFract="0.24947038"
                           z3="4.22039"
                           zFract="0.18993654"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33218"
                           xFract="0.75025829"
                           y3="4.20833"
                           yFract="0.4986173"
                           z3="4.28139"
                           zFract="0.19268182"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22159"
                           xFract="0.50018839"
                           y3="6.34234"
                           yFract="0.75146209"
                           z3="8.66187"
                           zFract="0.38982313"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34085"
                           xFract="0.75128555"
                           y3="6.34388"
                           yFract="0.75164455"
                           z3="6.4112"
                           zFract="0.28853285"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00641"
                           xFract="0.00075948"
                           y3="6.33797"
                           yFract="0.75094431"
                           z3="4.24688"
                           zFract="0.19112871"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00404"
                           xFract="0.00047867"
                           y3="2.13322"
                           yFract="0.25275118"
                           z3="8.54395"
                           zFract="0.3845162"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22183"
                           xFract="0.50021682"
                           y3="6.33863"
                           yFract="0.75102251"
                           z3="4.24943"
                           zFract="0.19124347"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24085"
                           xFract="0.50247038"
                           y3="2.10543"
                           yFract="0.24945853"
                           z3="8.51794"
                           zFract="0.38334563"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23285"
                           xFract="0.50152251"
                           y3="-0.01843"
                           yFract="-0.00218365"
                           z3="6.39757"
                           zFract="0.28791944"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.04698"
                           xFract="0.00556635"
                           y3="2.11105"
                           yFract="0.25012441"
                           z3="6.27125"
                           zFract="0.28223447"/>
                     <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="2.07823"
                           xFract="0.24623578"
                           y3="-0.16173"
                           yFract="-0.01916232"
                           z3="6.43236"
                           zFract="0.28948515"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a46"
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                           xFract="0.00016825"
                           y3="0.03357"
                           yFract="0.00397749"
                           z3="4.22226"
                           zFract="0.1900207"/>
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                           id="a47"
                           x3="-0.07521"
                           xFract="-0.00891114"
                           y3="-0.16209"
                           yFract="-0.01920498"
                           z3="8.42875"
                           zFract="0.37933168"/>
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                           id="a48"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25602962"
                           y3="2.14238"
                           yFract="0.25383649"
                           z3="4.25264"
                           zFract="0.19138794"/>
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                           yFract="0.24570379"
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                           y3="0.0000"
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                     <bond atomRefs2="a31 a78" order="S"/>
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                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
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                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
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                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
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                     <bond atomRefs2="a40 a78" order="S"/>
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                     <bond atomRefs2="a40 a58" 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.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10487"
                           xFract="0.24939218"
                           y3="6.32609"
                           yFract="0.74953673"
                           z3="6.39638"
                           zFract="0.28786589"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.04712"
                           xFract="0.24254976"
                           y3="0.01608"
                           yFract="0.00190521"
                           z3="8.49071"
                           zFract="0.38212016"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00928"
                           xFract="0.00109953"
                           y3="-0.01579"
                           yFract="-0.00187085"
                           z3="6.39596"
                           zFract="0.28784698"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32807"
                           xFract="0.74977133"
                           y3="4.27788"
                           yFract="0.50685782"
                           z3="8.53803"
                           zFract="0.38424977"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00862"
                           xFract="-0.00102133"
                           y3="6.34674"
                           yFract="0.75198341"
                           z3="8.51358"
                           zFract="0.38314941"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.37003"
                           xFract="0.75474289"
                           y3="-0.0140"
                           yFract="-0.00165877"
                           z3="8.50632"
                           zFract="0.38282268"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.02333"
                           xFract="-0.00276422"
                           y3="4.24265"
                           yFract="0.50268365"
                           z3="6.42083"
                           zFract="0.28896625"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.39013"
                           xFract="0.75712441"
                           y3="2.10994"
                           yFract="0.24999289"
                           z3="6.38523"
                           zFract="0.28736409"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2193"
                           xFract="0.49991706"
                           y3="2.11664"
                           yFract="0.25078673"
                           z3="4.24046"
                           zFract="0.19083978"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.07473"
                           xFract="0.24582109"
                           y3="4.23101"
                           yFract="0.5013045"
                           z3="8.44708"
                           zFract="0.38015662"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.0879"
                           xFract="0.24738152"
                           y3="4.22366"
                           yFract="0.50043365"
                           z3="4.26391"
                           zFract="0.19189514"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2430"
                           xFract="0.50272512"
                           y3="4.26551"
                           yFract="0.50539218"
                           z3="6.41452"
                           zFract="0.28868227"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36425"
                           xFract="0.75405806"
                           y3="-0.00056"
                           yFract="-0.00006635"
                           z3="4.22115"
                           zFract="0.18997075"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.10343"
                           xFract="0.24922156"
                           y3="0.02669"
                           yFract="0.00316232"
                           z3="4.25244"
                           zFract="0.19137894"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10888"
                           xFract="0.2498673"
                           y3="2.09774"
                           yFract="0.24854739"
                           z3="6.37447"
                           zFract="0.28687984"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00085"
                           xFract="0.00010071"
                           y3="2.10622"
                           yFract="0.24955213"
                           z3="4.22107"
                           zFract="0.18996715"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33268"
                           xFract="0.75031754"
                           y3="4.2063"
                           yFract="0.49837678"
                           z3="4.28331"
                           zFract="0.19276823"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22002"
                           xFract="0.50000237"
                           y3="6.34407"
                           yFract="0.75166706"
                           z3="8.66506"
                           zFract="0.3899667"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34075"
                           xFract="0.7512737"
                           y3="6.34478"
                           yFract="0.75175118"
                           z3="6.41404"
                           zFract="0.28866067"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00841"
                           xFract="0.00099645"
                           y3="6.33849"
                           yFract="0.75100592"
                           z3="4.24906"
                           zFract="0.19122682"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00296"
                           xFract="0.00035071"
                           y3="2.13393"
                           yFract="0.25283531"
                           z3="8.54592"
                           zFract="0.38460486"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22138"
                           xFract="0.50016351"
                           y3="6.33836"
                           yFract="0.75099052"
                           z3="4.24998"
                           zFract="0.19126823"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24167"
                           xFract="0.50256754"
                           y3="2.10492"
                           yFract="0.2493981"
                           z3="8.51922"
                           zFract="0.38340324"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23558"
                           xFract="0.50184597"
                           y3="-0.01758"
                           yFract="-0.00208294"
                           z3="6.40026"
                           zFract="0.2880405"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.04946"
                           xFract="0.00586019"
                           y3="2.1110"
                           yFract="0.25011848"
                           z3="6.27795"
                           zFract="0.282536"/>
                     <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="2.07908"
                           xFract="0.24633649"
                           y3="-0.16305"
                           yFract="-0.01931872"
                           z3="6.43609"
                           zFract="0.28965302"/>
                     <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="0.00279"
                           xFract="0.00033057"
                           y3="0.03568"
                           yFract="0.00422749"
                           z3="4.22369"
                           zFract="0.19008506"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.07669"
                           xFract="-0.00908649"
                           y3="-0.16257"
                           yFract="-0.01926185"
                           z3="8.43025"
                           zFract="0.37939919"/>
                     <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="2.16346"
                           xFract="0.25633412"
                           y3="2.1417"
                           yFract="0.25375592"
                           z3="4.25261"
                           zFract="0.19138659"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.0568"
                           xFract="0.24369668"
                           y3="2.07484"
                           yFract="0.24583412"
                           z3="8.53445"
                           zFract="0.38408866"/>
                     <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="4.2303"
                           xFract="0.50122038"
                           y3="2.13619"
                           yFract="0.25310308"
                           z3="6.37028"
                           zFract="0.28669127"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.38982"
                           xFract="0.75708768"
                           y3="0.00483"
                           yFract="0.00057227"
                           z3="6.31639"
                           zFract="0.28426598"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.26242"
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                           y3="0.02752"
                           yFract="0.00326066"
                           z3="4.21203"
                           zFract="0.18956031"/>
                     <atom elementType="O"
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                           x3="4.38639"
                           xFract="0.51971445"
                           y3="-0.0141"
                           yFract="-0.00167062"
                           z3="8.55981"
                           zFract="0.38522997"/>
                     <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="6.28332"
                           xFract="0.74446919"
                           y3="2.09548"
                           yFract="0.24827962"
                           z3="4.24986"
                           zFract="0.19126283"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.41402"
                           xFract="0.75995498"
                           y3="1.97363"
                           yFract="0.23384242"
                           z3="8.48433"
                           zFract="0.38183303"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.17803"
                           xFract="0.0210936"
                           y3="6.32348"
                           yFract="0.74922749"
                           z3="6.31973"
                           zFract="0.28441629"/>
                     <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="2.1126"
                           xFract="0.25030806"
                           y3="4.34696"
                           yFract="0.51504265"
                           z3="6.39607"
                           zFract="0.28785194"/>
                     <atom elementType="O"
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                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           id="a66"
                           x3="0.00308"
                           xFract="0.00036493"
                           y3="4.18477"
                           yFract="0.49582583"
                           z3="4.30186"
                           zFract="0.19360306"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.04143"
                           xFract="-0.00490877"
                           y3="4.39388"
                           yFract="0.5206019"
                           z3="8.50736"
                           zFract="0.38286949"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.08262"
                           xFract="0.24675592"
                           y3="6.31835"
                           yFract="0.74861967"
                           z3="4.3833"
                           zFract="0.19726823"/>
                     <atom elementType="O"
                           id="a70"
                           x3="1.96813"
                           xFract="0.23319076"
                           y3="6.37941"
                           yFract="0.75585427"
                           z3="8.42811"
                           zFract="0.37930288"/>
                     <atom elementType="O"
                           id="a71"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.05542"
                           xFract="0.4805"
                           y3="6.33105"
                           yFract="0.75012441"
                           z3="6.34549"
                           zFract="0.28557561"/>
                     <atom elementType="O"
                           id="a73"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.33856"
                           xFract="0.75101422"
                           y3="4.22646"
                           yFract="0.5007654"
                           z3="6.48735"
                           zFract="0.29195995"/>
                     <atom elementType="O"
                           id="a75"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.19869"
                           xFract="0.49747512"
                           y3="4.20567"
                           yFract="0.49830213"
                           z3="4.30497"
                           zFract="0.19374302"/>
                     <atom elementType="O"
                           id="a77"
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                           xFract="0.5004372"
                           y3="4.23471"
                           yFract="0.50174289"
                           z3="8.55164"
                           zFract="0.38486229"/>
                     <atom elementType="O"
                           id="a78"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.36495"
                           xFract="0.754141"
                           y3="6.34198"
                           yFract="0.75141943"
                           z3="4.31721"
                           zFract="0.19429388"/>
                     <atom elementType="O"
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                           y3="6.42748"
                           yFract="0.76154976"
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                     <bond atomRefs2="a16 a58" order="S"/>
                     <bond atomRefs2="a16 a75" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a68" order="S"/>
                     <bond atomRefs2="a17 a63" order="S"/>
                     <bond atomRefs2="a17 a65" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a75" order="S"/>
                     <bond atomRefs2="a18 a48" order="S"/>
                     <bond atomRefs2="a18 a43" order="S"/>
                     <bond atomRefs2="a18 a45" order="S"/>
                     <bond atomRefs2="a18 a55" order="S"/>
                     <bond atomRefs2="a19 a72" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a77" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a19 a74" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a46" order="S"/>
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                     <bond atomRefs2="a21 a56" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a46" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a61" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" 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">0.002 -0.002 0.010 -0.001 0.004 0.009 0.009 0.005 0.020 0.003 -0.000 0.000 0.004 0.002 0.000 0.002 -0.000 -0.000 0.001 -0.002 -0.002 0.001 0.004 -0.001 -0.003 0.000 -0.004 -0.003 0.004 0.000 0.002 -0.000 0.006 -0.001 0.003 -0.002 0.007 -0.000 -0.000 -0.002 0.008 0.004 0.004 0.008 0.008 0.012 0.014 0.003 0.004 0.001 0.001 -0.002 0.008 0.012 0.000 0.002 0.005 0.008 0.008 0.004 0.003 0.012 -0.001 0.005 0.004 0.009 0.008 0.001 0.005 0.004 -0.002 -0.000 0.004 0.011 0.000 0.003 0.003 0.001 0.006 0.012</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.001 -0.002 0.015 -0.004 0.008 0.016 0.006 0.007 0.018 0.005 0.001 0.001 0.004 0.003 0.003 0.003 -0.000 -0.000 0.002 0.004 -0.001 0.000 0.002 -0.001 -0.002 0.000 -0.004 -0.001 0.003 -0.002 0.003 0.003 0.008 -0.002 0.005 -0.001 0.006 0.001 0.001 -0.000 0.111 -0.045 0.013 0.187 0.113 0.204 0.128 0.023 0.009 -0.008 -0.012 -0.027 0.093 0.214 0.006 0.063 0.031 0.110 0.147 0.007 0.039 0.251 -0.044 0.055 0.046 0.153 0.104 0.007 0.103 0.037 -0.021 0.017 0.056 0.228 0.005 0.065 0.034 0.012 0.145 0.135</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.275</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.900</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.201</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">15.376</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
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                  <bond atomRefs2="a16 a58" order="S"/>
                  <bond atomRefs2="a16 a75" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a68" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a17 a65" order="S"/>
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                  <bond atomRefs2="a18 a48" order="S"/>
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                  <bond atomRefs2="a18 a45" order="S"/>
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                  <bond atomRefs2="a19 a72" order="S"/>
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                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a78" order="S"/>
                  <bond atomRefs2="a31 a73" order="S"/>
                  <bond atomRefs2="a31 a71" order="S"/>
                  <bond atomRefs2="a31 a79" order="S"/>
                  <bond atomRefs2="a32 a72" order="S"/>
                  <bond atomRefs2="a32 a71" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a32 a79" order="S"/>
                  <bond atomRefs2="a32 a69" order="S"/>
                  <bond atomRefs2="a33 a66" order="S"/>
                  <bond atomRefs2="a33 a65" order="S"/>
                  <bond atomRefs2="a33 a61" order="S"/>
                  <bond atomRefs2="a33 a63" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a34 a77" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a35 a52" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
                  <bond atomRefs2="a36 a53" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a37 a61" order="S"/>
                  <bond atomRefs2="a37 a65" order="S"/>
                  <bond atomRefs2="a37 a68" order="S"/>
                  <bond atomRefs2="a38 a71" order="S"/>
                  <bond atomRefs2="a38 a75" order="S"/>
                  <bond atomRefs2="a38 a78" order="S"/>
                  <bond atomRefs2="a38 a68" order="S"/>
                  <bond atomRefs2="a39 a75" order="S"/>
                  <bond atomRefs2="a39 a71" order="S"/>
                  <bond atomRefs2="a39 a73" order="S"/>
                  <bond atomRefs2="a39 a76" order="S"/>
                  <bond atomRefs2="a39 a51" order="S"/>
                  <bond atomRefs2="a39 a63" order="S"/>
                  <bond atomRefs2="a40 a78" order="S"/>
                  <bond atomRefs2="a40 a73" order="S"/>
                  <bond atomRefs2="a40 a75" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
