<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
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               </parameter>
               <parameter dictRef="v:platform">
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               <parameter dictRef="cc:rundate">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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               <property dictRef="cml:molmass">
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            <molecule id="initial">
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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="0.00406061"
                        yFract="0.00048112"
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                        yFract="0.24970315"
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                        y3="6.33219482"
                        yFract="0.75026005"
                        z3="6.3200508"
                        zFract="0.28443073"/>
                  <atom elementType="Ni"
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                        y3="6.31770747"
                        yFract="0.74854354"
                        z3="4.2279069"
                        zFract="0.19027484"/>
                  <atom elementType="Ni"
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                        yFract="0.7500"
                        z3="0.0000"
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                  <atom elementType="Ni"
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                        y3="2.10228019"
                        yFract="0.24908533"
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                        y3="4.20593472"
                        yFract="0.4983335"
                        z3="6.33974232"
                        zFract="0.28531694"/>
                  <atom elementType="Ni"
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10978896"
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                        y3="0.00695361"
                        yFract="0.00082389"
                        z3="8.44713045"
                        zFract="0.38015889"/>
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                        y3="6.316288"
                        yFract="0.74837535"
                        z3="4.27564561"
                        zFract="0.19242329"/>
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                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10978896"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
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                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
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                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
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                        x3="0.0000"
                        xFract="0.0000"
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                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10978896"
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                  <atom elementType="Mg"
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                        x3="2.11760008"
                        xFract="0.25090048"
                        y3="4.18031055"
                        yFract="0.49529746"
                        z3="4.2138446"
                        zFract="0.18964197"/>
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                        x3="4.20177325"
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                        y3="6.35465923"
                        yFract="0.75292171"
                        z3="8.37160964"
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                        x3="0.0000"
                        xFract="0.0000"
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                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="6.34787276"
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                        y3="4.18925474"
                        yFract="0.4963572"
                        z3="8.37500128"
                        zFract="0.37691275"/>
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                        x3="6.30971212"
                        xFract="0.74759622"
                        y3="2.11246631"
                        yFract="0.25029222"
                        z3="6.39229662"
                        zFract="0.28768212"/>
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                        y3="4.184823"
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                        z3="8.56490573"
                        zFract="0.3854593"/>
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                        yFract="0.25000694"
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                        y3="4.18893114"
                        yFract="0.49631886"
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                        yFract="0.00080413"
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                        y3="6.31508914"
                        yFract="0.74823331"
                        z3="6.33197314"
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                        y3="4.18982678"
                        yFract="0.49642497"
                        z3="4.25179296"
                        zFract="0.19134982"/>
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
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                        y3="0.06924992"
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                        zFract="0.0000"/>
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                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
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                  <bond atomRefs2="a37 a61" order="S"/>
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                  <bond atomRefs2="a37 a41" order="S"/>
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                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
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               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
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               <parameter dictRef="v:nupdown">
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                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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                  <scalar dataType="xsd:string">8</scalar>
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                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11736"
                           xFract="0.25087204"
                           y3="0.00406"
                           yFract="0.00048104"
                           z3="4.19221"
                           zFract="0.18866832"/>
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                           id="a2"
                           x3="4.18098"
                           xFract="0.49537678"
                           y3="2.10749"
                           yFract="0.24970261"
                           z3="4.17486"
                           zFract="0.18788749"/>
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                           id="a3"
                           x3="2.10695"
                           xFract="0.24963863"
                           y3="6.33219"
                           yFract="0.75025948"
                           z3="6.32005"
                           zFract="0.28443069"/>
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                           id="a4"
                           x3="0.00295"
                           xFract="0.00034953"
                           y3="6.31771"
                           yFract="0.74854384"
                           z3="4.22791"
                           zFract="0.19027498"/>
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                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a6"
                           x3="2.11118"
                           xFract="0.25013981"
                           y3="2.10228"
                           yFract="0.24908531"
                           z3="6.3483"
                           zFract="0.28570207"/>
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                           id="a7"
                           x3="0.06965"
                           xFract="0.00825237"
                           y3="4.20593"
                           yFract="0.49833294"
                           z3="6.33974"
                           zFract="0.28531683"/>
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                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a10"
                           x3="6.32193"
                           xFract="0.74904384"
                           y3="0.00695"
                           yFract="0.00082346"
                           z3="8.44713"
                           zFract="0.38015887"/>
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                           id="a11"
                           x3="4.23162"
                           xFract="0.50137678"
                           y3="6.31629"
                           yFract="0.74837559"
                           z3="4.27565"
                           zFract="0.19242349"/>
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                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a17"
                           x3="2.1176"
                           xFract="0.25090047"
                           y3="4.18031"
                           yFract="0.49529739"
                           z3="4.21384"
                           zFract="0.18964176"/>
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                           id="a18"
                           x3="4.20177"
                           xFract="0.49784005"
                           y3="6.35466"
                           yFract="0.7529218"
                           z3="8.37161"
                           zFract="0.37676013"/>
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                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a20"
                           x3="6.34787"
                           xFract="0.7521173"
                           y3="4.18925"
                           yFract="0.49635664"
                           z3="8.3750"
                           zFract="0.37691269"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.30971"
                           xFract="0.74759597"
                           y3="2.11247"
                           yFract="0.25029265"
                           z3="6.3923"
                           zFract="0.28768227"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1578"
                           xFract="0.25566351"
                           y3="4.18482"
                           yFract="0.49583175"
                           z3="8.56491"
                           zFract="0.3854595"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19385"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.11075"
                           xFract="0.25008886"
                           y3="0.00275"
                           yFract="0.00032583"
                           z3="4.19661"
                           zFract="0.18886634"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.17776"
                           xFract="0.49499526"
                           y3="2.10396"
                           yFract="0.24928436"
                           z3="4.17136"
                           zFract="0.18772997"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10562"
                           xFract="0.24948104"
                           y3="6.33198"
                           yFract="0.7502346"
                           z3="6.31623"
                           zFract="0.28425878"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00591"
                           xFract="0.00070024"
                           y3="6.31884"
                           yFract="0.74867773"
                           z3="4.22822"
                           zFract="0.19028893"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10697"
                           xFract="0.249641"
                           y3="2.10164"
                           yFract="0.24900948"
                           z3="6.34741"
                           zFract="0.28566202"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.06994"
                           xFract="0.00828673"
                           y3="4.20472"
                           yFract="0.49818957"
                           z3="6.33915"
                           zFract="0.28529028"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32636"
                           xFract="0.74956872"
                           y3="0.00539"
                           yFract="0.00063863"
                           z3="8.44784"
                           zFract="0.38019082"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22885"
                           xFract="0.50104858"
                           y3="6.3220"
                           yFract="0.74905213"
                           z3="4.27495"
                           zFract="0.19239199"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11741"
                           xFract="0.25087796"
                           y3="4.18175"
                           yFract="0.49546801"
                           z3="4.21368"
                           zFract="0.18963456"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2028"
                           xFract="0.49796209"
                           y3="6.3545"
                           yFract="0.75290284"
                           z3="8.37104"
                           zFract="0.37673447"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34639"
                           xFract="0.75194194"
                           y3="4.18861"
                           yFract="0.49628081"
                           z3="8.37804"
                           zFract="0.3770495"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.30901"
                           xFract="0.74751303"
                           y3="2.11102"
                           yFract="0.25012085"
                           z3="6.3928"
                           zFract="0.28770477"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.15916"
                           xFract="0.25582464"
                           y3="4.18461"
                           yFract="0.49580687"
                           z3="8.56669"
                           zFract="0.3855396"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19653"
                           xFract="0.49721919"
                           y3="2.11381"
                           yFract="0.25045142"
                           z3="8.62386"
                           zFract="0.38811251"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00618"
                           xFract="0.00073223"
                           y3="0.00857"
                           yFract="0.0010154"
                           z3="6.38225"
                           zFract="0.28722997"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="8.4235"
                           xFract="0.99804502"
                           y3="2.10633"
                           yFract="0.24956517"
                           z3="4.2163"
                           zFract="0.18975248"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19951"
                           xFract="0.49757227"
                           y3="4.19013"
                           yFract="0.4964609"
                           z3="6.38355"
                           zFract="0.28728848"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12155"
                           xFract="0.25136848"
                           y3="0.00613"
                           yFract="0.0007263"
                           z3="8.55085"
                           zFract="0.38482673"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34154"
                           xFract="0.7513673"
                           y3="6.31738"
                           yFract="0.74850474"
                           z3="6.33302"
                           zFract="0.2850144"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31724"
                           xFract="0.74848815"
                           y3="4.19362"
                           yFract="0.49687441"
                           z3="4.25414"
                           zFract="0.19145545"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18617"
                           xFract="0.49599171"
                           y3="0.06882"
                           yFract="0.00815403"
                           z3="6.39073"
                           zFract="0.28761161"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02228"
                           xFract="0.00263981"
                           y3="2.09501"
                           yFract="0.24822393"
                           z3="8.45251"
                           zFract="0.38040099"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00425"
                           xFract="0.00050355"
                           y3="6.33176"
                           yFract="0.75020853"
                           z3="8.42845"
                           zFract="0.37931818"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33729"
                           xFract="0.75086374"
                           y3="0.01034"
                           yFract="0.00122512"
                           z3="4.25855"
                           zFract="0.19165392"/>
                     <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="0.15939"
                           xFract="0.01888507"
                           y3="2.25183"
                           yFract="0.2668045"
                           z3="6.24902"
                           zFract="0.28123402"/>
                     <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="2.08902"
                           xFract="0.24751422"
                           y3="0.06442"
                           yFract="0.0076327"
                           z3="6.17086"
                           zFract="0.27771647"/>
                     <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="0.0525"
                           xFract="0.00622038"
                           y3="8.3817"
                           yFract="0.99309242"
                           z3="4.27987"
                           zFract="0.19261341"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.39489"
                           xFract="0.99465521"
                           y3="8.43689"
                           yFract="0.99963152"
                           z3="8.45389"
                           zFract="0.3804631"/>
                     <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="2.23745"
                           xFract="0.26510071"
                           y3="2.10376"
                           yFract="0.24926066"
                           z3="4.13857"
                           zFract="0.18625428"/>
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                           id="a50"
                           x3="2.1202"
                           xFract="0.25120853"
                           y3="2.0192"
                           yFract="0.23924171"
                           z3="8.45531"
                           zFract="0.380527"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           zFract="0.28783438"/>
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                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a37 a61" order="S"/>
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                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.11067"
                           xFract="0.25007938"
                           y3="0.00274"
                           yFract="0.00032464"
                           z3="4.19666"
                           zFract="0.18886859"/>
                     <atom elementType="Ni"
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                           x3="4.17772"
                           xFract="0.49499052"
                           y3="2.10391"
                           yFract="0.24927844"
                           z3="4.17132"
                           zFract="0.18772817"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10561"
                           xFract="0.24947986"
                           y3="6.33198"
                           yFract="0.7502346"
                           z3="6.31619"
                           zFract="0.28425698"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00594"
                           xFract="0.00070379"
                           y3="6.31886"
                           yFract="0.74868009"
                           z3="4.22823"
                           zFract="0.19028938"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10692"
                           xFract="0.24963507"
                           y3="2.10163"
                           yFract="0.24900829"
                           z3="6.3474"
                           zFract="0.28566157"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.06995"
                           xFract="0.00828791"
                           y3="4.20471"
                           yFract="0.49818839"
                           z3="6.33915"
                           zFract="0.28529028"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32642"
                           xFract="0.74957583"
                           y3="0.00537"
                           yFract="0.00063626"
                           z3="8.44784"
                           zFract="0.38019082"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22882"
                           xFract="0.50104502"
                           y3="6.32207"
                           yFract="0.74906043"
                           z3="4.27494"
                           zFract="0.19239154"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11741"
                           xFract="0.25087796"
                           y3="4.18177"
                           yFract="0.49547038"
                           z3="4.21367"
                           zFract="0.18963411"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20281"
                           xFract="0.49796327"
                           y3="6.35449"
                           yFract="0.75290166"
                           z3="8.37103"
                           zFract="0.37673402"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34637"
                           xFract="0.75193957"
                           y3="4.1886"
                           yFract="0.49627962"
                           z3="8.37807"
                           zFract="0.37705086"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3090"
                           xFract="0.74751185"
                           y3="2.1110"
                           yFract="0.25011848"
                           z3="6.3928"
                           zFract="0.28770477"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.15918"
                           xFract="0.25582701"
                           y3="4.1846"
                           yFract="0.49580569"
                           z3="8.56671"
                           zFract="0.3855405"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19656"
                           xFract="0.49722275"
                           y3="2.11383"
                           yFract="0.25045379"
                           z3="8.62391"
                           zFract="0.38811476"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00619"
                           xFract="0.00073341"
                           y3="0.00855"
                           yFract="0.00101303"
                           z3="6.38218"
                           zFract="0.28722682"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="8.4235"
                           xFract="0.99804502"
                           y3="2.10629"
                           yFract="0.24956043"
                           z3="4.21627"
                           zFract="0.18975113"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19949"
                           xFract="0.49756991"
                           y3="4.19014"
                           yFract="0.49646209"
                           z3="6.38357"
                           zFract="0.28728938"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12156"
                           xFract="0.25136967"
                           y3="0.00612"
                           yFract="0.00072512"
                           z3="8.55086"
                           zFract="0.38482718"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34156"
                           xFract="0.75136967"
                           y3="6.31741"
                           yFract="0.74850829"
                           z3="6.33303"
                           zFract="0.28501485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31728"
                           xFract="0.74849289"
                           y3="4.19367"
                           yFract="0.49688033"
                           z3="4.25417"
                           zFract="0.1914568"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18615"
                           xFract="0.49598934"
                           y3="0.06881"
                           yFract="0.00815284"
                           z3="6.39073"
                           zFract="0.28761161"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02227"
                           xFract="0.00263863"
                           y3="2.09498"
                           yFract="0.24822038"
                           z3="8.45252"
                           zFract="0.38040144"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00425"
                           xFract="0.00050355"
                           y3="6.33178"
                           yFract="0.7502109"
                           z3="8.42845"
                           zFract="0.37931818"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33731"
                           xFract="0.75086611"
                           y3="0.01034"
                           yFract="0.00122512"
                           z3="4.25856"
                           zFract="0.19165437"/>
                     <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="0.15946"
                           xFract="0.01889336"
                           y3="2.25188"
                           yFract="0.26681043"
                           z3="6.24912"
                           zFract="0.28123852"/>
                     <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="2.08914"
                           xFract="0.24752844"
                           y3="0.06442"
                           yFract="0.0076327"
                           z3="6.17094"
                           zFract="0.27772007"/>
                     <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="0.05242"
                           xFract="0.0062109"
                           y3="8.38169"
                           yFract="0.99309123"
                           z3="4.27968"
                           zFract="0.19260486"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.39485"
                           xFract="0.99465047"
                           y3="8.43686"
                           yFract="0.99962796"
                           z3="8.45407"
                           zFract="0.3804712"/>
                     <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="2.23749"
                           xFract="0.26510545"
                           y3="2.10376"
                           yFract="0.24926066"
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                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1102"
                           xFract="0.2500237"
                           y3="0.00264"
                           yFract="0.0003128"
                           z3="4.19698"
                           zFract="0.18888299"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.17749"
                           xFract="0.49496327"
                           y3="2.10366"
                           yFract="0.24924882"
                           z3="4.17106"
                           zFract="0.18771647"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10551"
                           xFract="0.24946801"
                           y3="6.33196"
                           yFract="0.75023223"
                           z3="6.31591"
                           zFract="0.28424437"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00616"
                           xFract="0.00072986"
                           y3="6.31894"
                           yFract="0.74868957"
                           z3="4.22825"
                           zFract="0.19029028"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10662"
                           xFract="0.24959953"
                           y3="2.10159"
                           yFract="0.24900355"
                           z3="6.34734"
                           zFract="0.28565887"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.06997"
                           xFract="0.00829028"
                           y3="4.20462"
                           yFract="0.49817773"
                           z3="6.33911"
                           zFract="0.28528848"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32674"
                           xFract="0.74961374"
                           y3="0.00525"
                           yFract="0.00062204"
                           z3="8.4479"
                           zFract="0.38019352"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22862"
                           xFract="0.50102133"
                           y3="6.32248"
                           yFract="0.749109"
                           z3="4.27489"
                           zFract="0.19238929"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1174"
                           xFract="0.25087678"
                           y3="4.18187"
                           yFract="0.49548223"
                           z3="4.21366"
                           zFract="0.18963366"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20288"
                           xFract="0.49797156"
                           y3="6.35448"
                           yFract="0.75290047"
                           z3="8.37099"
                           zFract="0.37673222"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34626"
                           xFract="0.75192654"
                           y3="4.18856"
                           yFract="0.49627488"
                           z3="8.37829"
                           zFract="0.37706076"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.30895"
                           xFract="0.74750592"
                           y3="2.1109"
                           yFract="0.25010664"
                           z3="6.39284"
                           zFract="0.28770657"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.15928"
                           xFract="0.25583886"
                           y3="4.18459"
                           yFract="0.4958045"
                           z3="8.56683"
                           zFract="0.3855459"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19676"
                           xFract="0.49724645"
                           y3="2.11392"
                           yFract="0.25046445"
                           z3="8.62417"
                           zFract="0.38812646"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00625"
                           xFract="0.00074052"
                           y3="0.00845"
                           yFract="0.00100118"
                           z3="6.3818"
                           zFract="0.28720972"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="8.42352"
                           xFract="0.99804739"
                           y3="2.10602"
                           yFract="0.24952844"
                           z3="4.21614"
                           zFract="0.18974527"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19937"
                           xFract="0.49755569"
                           y3="4.19023"
                           yFract="0.49647275"
                           z3="6.38372"
                           zFract="0.28729613"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12161"
                           xFract="0.25137559"
                           y3="0.00607"
                           yFract="0.00071919"
                           z3="8.55095"
                           zFract="0.38483123"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34171"
                           xFract="0.75138744"
                           y3="6.31758"
                           yFract="0.74852844"
                           z3="6.3331"
                           zFract="0.285018"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31751"
                           xFract="0.74852014"
                           y3="4.19394"
                           yFract="0.49691232"
                           z3="4.25434"
                           zFract="0.19146445"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18604"
                           xFract="0.4959763"
                           y3="0.06878"
                           yFract="0.00814929"
                           z3="6.39075"
                           zFract="0.28761251"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02219"
                           xFract="0.00262915"
                           y3="2.0948"
                           yFract="0.24819905"
                           z3="8.45258"
                           zFract="0.38040414"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00425"
                           xFract="0.00050355"
                           y3="6.3319"
                           yFract="0.75022512"
                           z3="8.42843"
                           zFract="0.37931728"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33742"
                           xFract="0.75087915"
                           y3="0.01035"
                           yFract="0.0012263"
                           z3="4.25865"
                           zFract="0.19165842"/>
                     <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="0.15992"
                           xFract="0.01894787"
                           y3="2.25214"
                           yFract="0.26684123"
                           z3="6.2497"
                           zFract="0.28126463"/>
                     <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="2.08984"
                           xFract="0.24761137"
                           y3="0.06448"
                           yFract="0.00763981"
                           z3="6.17144"
                           zFract="0.27774257"/>
                     <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="0.05192"
                           xFract="0.00615166"
                           y3="8.38164"
                           yFract="0.99308531"
                           z3="4.27854"
                           zFract="0.19255356"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.3946"
                           xFract="0.99462085"
                           y3="8.43668"
                           yFract="0.99960664"
                           z3="8.4551"
                           zFract="0.38051755"/>
                     <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="2.23775"
                           xFract="0.26513626"
                           y3="2.10378"
                           yFract="0.24926303"
                           z3="4.13927"
                           zFract="0.18628578"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11999"
                           xFract="0.25118365"
                           y3="2.01926"
                           yFract="0.23924882"
                           z3="8.45362"
                           zFract="0.38045095"/>
                     <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="4.04836"
                           xFract="0.47966351"
                           y3="2.12957"
                           yFract="0.25231872"
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                           zFract="0.27479523"/>
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                           id="a53"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74862441"
                           y3="0.04147"
                           yFract="0.00491351"
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                           zFract="0.28783123"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.99551066"
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                           yFract="0.00167773"
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                           y3="2.1100"
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                           xFract="-0.00026422"
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                           xFract="0.5000"
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                     <bond atomRefs2="a32 a57" order="S"/>
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                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a62" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.10956"
                           xFract="0.24994787"
                           y3="0.00252"
                           yFract="0.00029858"
                           z3="4.1974"
                           zFract="0.18890189"/>
                     <atom elementType="Ni"
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                           x3="4.17718"
                           xFract="0.49492654"
                           y3="2.10332"
                           yFract="0.24920853"
                           z3="4.17073"
                           zFract="0.18770162"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10539"
                           xFract="0.24945379"
                           y3="6.33194"
                           yFract="0.75022986"
                           z3="6.31555"
                           zFract="0.28422817"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00644"
                           xFract="0.00076303"
                           y3="6.31905"
                           yFract="0.74870261"
                           z3="4.22828"
                           zFract="0.19029163"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10622"
                           xFract="0.24955213"
                           y3="2.10153"
                           yFract="0.24899645"
                           z3="6.34726"
                           zFract="0.28565527"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0700"
                           xFract="0.00829384"
                           y3="4.20451"
                           yFract="0.49816469"
                           z3="6.33905"
                           zFract="0.28528578"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32716"
                           xFract="0.74966351"
                           y3="0.0051"
                           yFract="0.00060427"
                           z3="8.44796"
                           zFract="0.38019622"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22835"
                           xFract="0.50098934"
                           y3="6.32303"
                           yFract="0.74917417"
                           z3="4.27483"
                           zFract="0.19238659"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11738"
                           xFract="0.25087441"
                           y3="4.18201"
                           yFract="0.49549882"
                           z3="4.21365"
                           zFract="0.18963321"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20298"
                           xFract="0.49798341"
                           y3="6.35447"
                           yFract="0.75289929"
                           z3="8.37094"
                           zFract="0.37672997"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34612"
                           xFract="0.75190995"
                           y3="4.18849"
                           yFract="0.49626659"
                           z3="8.37858"
                           zFract="0.37707381"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.30888"
                           xFract="0.74749763"
                           y3="2.11076"
                           yFract="0.25009005"
                           z3="6.39289"
                           zFract="0.28770882"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.15941"
                           xFract="0.25585427"
                           y3="4.18457"
                           yFract="0.49580213"
                           z3="8.56701"
                           zFract="0.38555401"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19701"
                           xFract="0.49727607"
                           y3="2.11404"
                           yFract="0.25047867"
                           z3="8.62453"
                           zFract="0.38814266"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00632"
                           xFract="0.00074882"
                           y3="0.00831"
                           yFract="0.0009846"
                           z3="6.38129"
                           zFract="0.28718677"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="8.42355"
                           xFract="0.99805095"
                           y3="2.10566"
                           yFract="0.24948578"
                           z3="4.21596"
                           zFract="0.18973717"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19921"
                           xFract="0.49753673"
                           y3="4.19034"
                           yFract="0.49648578"
                           z3="6.38392"
                           zFract="0.28730513"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12168"
                           xFract="0.25138389"
                           y3="0.00601"
                           yFract="0.00071209"
                           z3="8.55105"
                           zFract="0.38483573"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3419"
                           xFract="0.75140995"
                           y3="6.3178"
                           yFract="0.7485545"
                           z3="6.3332"
                           zFract="0.2850225"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31782"
                           xFract="0.74855687"
                           y3="4.1943"
                           yFract="0.49695498"
                           z3="4.25456"
                           zFract="0.19147435"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.1859"
                           xFract="0.49595972"
                           y3="0.06874"
                           yFract="0.00814455"
                           z3="6.39078"
                           zFract="0.28761386"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02208"
                           xFract="0.00261611"
                           y3="2.09457"
                           yFract="0.2481718"
                           z3="8.45265"
                           zFract="0.38040729"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00424"
                           xFract="0.00050237"
                           y3="6.33206"
                           yFract="0.75024408"
                           z3="8.4284"
                           zFract="0.37931593"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33757"
                           xFract="0.75089692"
                           y3="0.01036"
                           yFract="0.00122749"
                           z3="4.25877"
                           zFract="0.19166382"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a42"
                           x3="0.16052"
                           xFract="0.01901896"
                           y3="2.25249"
                           yFract="0.2668827"
                           z3="6.25048"
                           zFract="0.28129973"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.09078"
                           xFract="0.24772275"
                           y3="0.06455"
                           yFract="0.0076481"
                           z3="6.17211"
                           zFract="0.27777273"/>
                     <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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                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1073"
                           xFract="0.24968009"
                           y3="0.00124"
                           yFract="0.00014692"
                           z3="4.2006"
                           zFract="0.1890459"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.18522"
                           xFract="0.49587915"
                           y3="2.09779"
                           yFract="0.24855332"
                           z3="4.17365"
                           zFract="0.18783303"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10598"
                           xFract="0.2495237"
                           y3="6.33071"
                           yFract="0.75008412"
                           z3="6.31512"
                           zFract="0.28420882"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00292"
                           xFract="0.00034597"
                           y3="6.31979"
                           yFract="0.74879028"
                           z3="4.22718"
                           zFract="0.19024212"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1072"
                           xFract="0.24966825"
                           y3="2.1017"
                           yFract="0.24901659"
                           z3="6.34359"
                           zFract="0.2854901"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.06682"
                           xFract="0.00791706"
                           y3="4.20521"
                           yFract="0.49824763"
                           z3="6.33982"
                           zFract="0.28532043"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32958"
                           xFract="0.74995024"
                           y3="0.00209"
                           yFract="0.00024763"
                           z3="8.4546"
                           zFract="0.38049505"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2296"
                           xFract="0.50113744"
                           y3="6.3265"
                           yFract="0.74958531"
                           z3="4.27445"
                           zFract="0.19236949"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1179"
                           xFract="0.25093602"
                           y3="4.18444"
                           yFract="0.49578673"
                           z3="4.21462"
                           zFract="0.18967687"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20425"
                           xFract="0.49813389"
                           y3="6.35435"
                           yFract="0.75288507"
                           z3="8.37125"
                           zFract="0.37674392"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34633"
                           xFract="0.75193483"
                           y3="4.18907"
                           yFract="0.49633531"
                           z3="8.38007"
                           zFract="0.37714086"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.30663"
                           xFract="0.74723104"
                           y3="2.11098"
                           yFract="0.25011611"
                           z3="6.38991"
                           zFract="0.28757471"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.16009"
                           xFract="0.25593483"
                           y3="4.18581"
                           yFract="0.49594905"
                           z3="8.57048"
                           zFract="0.38571017"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2011"
                           xFract="0.49776066"
                           y3="2.11465"
                           yFract="0.25055095"
                           z3="8.62885"
                           zFract="0.38833708"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01125"
                           xFract="0.00133294"
                           y3="0.00616"
                           yFract="0.00072986"
                           z3="6.37284"
                           zFract="0.28680648"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="8.42129"
                           xFract="0.99778318"
                           y3="2.10152"
                           yFract="0.24899526"
                           z3="4.21477"
                           zFract="0.18968362"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19845"
                           xFract="0.49744668"
                           y3="4.1910"
                           yFract="0.49656398"
                           z3="6.38346"
                           zFract="0.28728443"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12355"
                           xFract="0.25160545"
                           y3="0.00395"
                           yFract="0.00046801"
                           z3="8.55462"
                           zFract="0.3849964"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34357"
                           xFract="0.75160782"
                           y3="6.31952"
                           yFract="0.74875829"
                           z3="6.33286"
                           zFract="0.2850072"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32487"
                           xFract="0.74939218"
                           y3="4.19984"
                           yFract="0.49761137"
                           z3="4.25547"
                           zFract="0.1915153"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18542"
                           xFract="0.49590284"
                           y3="0.06742"
                           yFract="0.00798815"
                           z3="6.38994"
                           zFract="0.28757606"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01925"
                           xFract="0.00228081"
                           y3="2.09351"
                           yFract="0.24804621"
                           z3="8.45582"
                           zFract="0.38054995"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00463"
                           xFract="0.00054858"
                           y3="6.33168"
                           yFract="0.75019905"
                           z3="8.42966"
                           zFract="0.37937264"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33652"
                           xFract="0.75077251"
                           y3="0.01033"
                           yFract="0.00122393"
                           z3="4.2584"
                           zFract="0.19164716"/>
                     <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="0.16801"
                           xFract="0.0199064"
                           y3="2.25528"
                           yFract="0.26721327"
                           z3="6.25979"
                           zFract="0.28171872"/>
                     <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="2.08411"
                           xFract="0.24693246"
                           y3="0.0646"
                           yFract="0.00765403"
                           z3="6.18714"
                           zFract="0.27844914"/>
                     <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="0.03904"
                           xFract="0.00462559"
                           y3="8.38081"
                           yFract="0.99298697"
                           z3="4.27097"
                           zFract="0.19221287"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.3908"
                           xFract="0.99417062"
                           y3="8.43351"
                           yFract="0.99923104"
                           z3="8.46183"
                           zFract="0.38082043"/>
                     <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="2.23785"
                           xFract="0.2651481"
                           y3="2.10743"
                           yFract="0.2496955"
                           z3="4.15248"
                           zFract="0.18688029"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11976"
                           xFract="0.2511564"
                           y3="2.01923"
                           yFract="0.23924526"
                           z3="8.41932"
                           zFract="0.37890729"/>
                     <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="4.04233"
                           xFract="0.47894905"
                           y3="2.13205"
                           yFract="0.25261256"
                           z3="6.1157"
                           zFract="0.27523402"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74901303"
                           y3="0.03938"
                           yFract="0.00466588"
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                           zFract="0.28781953"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50618839"
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                           yFract="0.2500"
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                           yFract="0.2403673"
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                           xFract="0.75136374"
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                           yFract="0.24794076"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.02058412"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="1.99689"
                           xFract="0.23659834"
                           y3="4.15364"
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                     <atom elementType="O"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.0015936"
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                           yFract="0.50538152"
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                           zFract="0.1905216"/>
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                           yFract="0.4988519"
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                           xFract="0.2500"
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                           xFract="0.25037678"
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                           xFract="0.5000"
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                     <bond atomRefs2="a31 a45" order="S"/>
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                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
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                     <bond atomRefs2="a33 a68" order="S"/>
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                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
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                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.10556"
                           xFract="0.24947393"
                           y3="-0.00055"
                           yFract="-0.00006517"
                           z3="4.20471"
                           zFract="0.18923087"/>
                     <atom elementType="Ni"
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                           x3="4.20039"
                           xFract="0.49767654"
                           y3="2.08929"
                           yFract="0.24754621"
                           z3="4.17993"
                           zFract="0.18811566"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10746"
                           xFract="0.24969905"
                           y3="6.32863"
                           yFract="0.74983768"
                           z3="6.31566"
                           zFract="0.28423312"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00424"
                           xFract="-0.00050237"
                           y3="6.32071"
                           yFract="0.74889929"
                           z3="4.22513"
                           zFract="0.19014986"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11031"
                           xFract="0.25003673"
                           y3="2.10222"
                           yFract="0.2490782"
                           z3="6.33746"
                           zFract="0.28521422"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.06116"
                           xFract="0.00724645"
                           y3="4.20686"
                           yFract="0.49844313"
                           z3="6.34137"
                           zFract="0.28539019"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33233"
                           xFract="0.75027607"
                           y3="-0.00266"
                           yFract="-0.00031517"
                           z3="8.46598"
                           zFract="0.3810072"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23271"
                           xFract="0.50150592"
                           y3="6.33065"
                           yFract="0.75007701"
                           z3="4.27403"
                           zFract="0.19235059"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11887"
                           xFract="0.25105095"
                           y3="4.18821"
                           yFract="0.49623341"
                           z3="4.21639"
                           zFract="0.18975653"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20611"
                           xFract="0.49835427"
                           y3="6.3542"
                           yFract="0.7528673"
                           z3="8.37199"
                           zFract="0.37677723"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34719"
                           xFract="0.75203673"
                           y3="4.19029"
                           yFract="0.49647986"
                           z3="8.38165"
                           zFract="0.37721197"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.30294"
                           xFract="0.74679384"
                           y3="2.11185"
                           yFract="0.25021919"
                           z3="6.38454"
                           zFract="0.28733303"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.16084"
                           xFract="0.2560237"
                           y3="4.18804"
                           yFract="0.49621327"
                           z3="8.57596"
                           zFract="0.3859568"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20736"
                           xFract="0.49850237"
                           y3="2.11529"
                           yFract="0.25062678"
                           z3="8.63518"
                           zFract="0.38862196"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01962"
                           xFract="0.00232464"
                           y3="0.00285"
                           yFract="0.00033768"
                           z3="6.35982"
                           zFract="0.28622052"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="8.41724"
                           xFract="0.99730332"
                           y3="2.09551"
                           yFract="0.24828318"
                           z3="4.21331"
                           zFract="0.18961791"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19768"
                           xFract="0.49735545"
                           y3="4.19176"
                           yFract="0.49665403"
                           z3="6.38194"
                           zFract="0.28721602"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12657"
                           xFract="0.25196327"
                           y3="0.00057"
                           yFract="0.00006754"
                           z3="8.5605"
                           zFract="0.38526103"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34583"
                           xFract="0.75187559"
                           y3="6.32176"
                           yFract="0.7490237"
                           z3="6.33191"
                           zFract="0.28496445"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33612"
                           xFract="0.75072512"
                           y3="4.20827"
                           yFract="0.49861019"
                           z3="4.25627"
                           zFract="0.19155131"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18508"
                           xFract="0.49586256"
                           y3="0.06526"
                           yFract="0.00773223"
                           z3="6.38837"
                           zFract="0.2875054"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01468"
                           xFract="0.00173934"
                           y3="2.09248"
                           yFract="0.24792417"
                           z3="8.46112"
                           zFract="0.38078848"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00535"
                           xFract="0.00063389"
                           y3="6.33046"
                           yFract="0.7500545"
                           z3="8.43196"
                           zFract="0.37947615"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33417"
                           xFract="0.75049408"
                           y3="0.01024"
                           yFract="0.00121327"
                           z3="4.25735"
                           zFract="0.19159991"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a19 a45" order="S"/>
                     <bond atomRefs2="a19 a48" order="S"/>
                     <bond atomRefs2="a19 a65" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a80" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a21 a54" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1068"
                           xFract="0.24962085"
                           y3="-0.00394"
                           yFract="-0.00046682"
                           z3="4.21288"
                           zFract="0.18959856"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.18989"
                           xFract="0.49643246"
                           y3="2.0915"
                           yFract="0.24780806"
                           z3="4.19186"
                           zFract="0.18865257"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09947"
                           xFract="0.24875237"
                           y3="6.32057"
                           yFract="0.7488827"
                           z3="6.31371"
                           zFract="0.28414536"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.01062"
                           xFract="-0.00125829"
                           y3="6.31775"
                           yFract="0.74854858"
                           z3="4.22426"
                           zFract="0.19011071"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10287"
                           xFract="0.24915521"
                           y3="2.11216"
                           yFract="0.25025592"
                           z3="6.31524"
                           zFract="0.28421422"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0737"
                           xFract="0.00873223"
                           y3="4.20189"
                           yFract="0.49785427"
                           z3="6.3478"
                           zFract="0.28567957"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33031"
                           xFract="0.75003673"
                           y3="-0.00508"
                           yFract="-0.0006019"
                           z3="8.46659"
                           zFract="0.38103465"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23899"
                           xFract="0.50225"
                           y3="6.32557"
                           yFract="0.74947512"
                           z3="4.27207"
                           zFract="0.19226238"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.12025"
                           xFract="0.25121445"
                           y3="4.19005"
                           yFract="0.49645142"
                           z3="4.21332"
                           zFract="0.18961836"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20861"
                           xFract="0.49865047"
                           y3="6.3515"
                           yFract="0.75254739"
                           z3="8.37107"
                           zFract="0.37673582"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34896"
                           xFract="0.75224645"
                           y3="4.19394"
                           yFract="0.49691232"
                           z3="8.38444"
                           zFract="0.37733753"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.30368"
                           xFract="0.74688152"
                           y3="2.1118"
                           yFract="0.25021327"
                           z3="6.38044"
                           zFract="0.28714851"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.15984"
                           xFract="0.25590521"
                           y3="4.19225"
                           yFract="0.49671209"
                           z3="8.57865"
                           zFract="0.38607786"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21448"
                           xFract="0.49934597"
                           y3="2.11599"
                           yFract="0.25070972"
                           z3="8.63562"
                           zFract="0.38864176"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01804"
                           xFract="0.00213744"
                           y3="0.00097"
                           yFract="0.00011493"
                           z3="6.3608"
                           zFract="0.28626463"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="8.41211"
                           xFract="0.9966955"
                           y3="2.09335"
                           yFract="0.24802725"
                           z3="4.22066"
                           zFract="0.18994869"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19897"
                           xFract="0.49750829"
                           y3="4.19194"
                           yFract="0.49667536"
                           z3="6.37688"
                           zFract="0.2869883"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12762"
                           xFract="0.25208768"
                           y3="-0.00034"
                           yFract="-0.00004028"
                           z3="8.5617"
                           zFract="0.38531503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34711"
                           xFract="0.75202725"
                           y3="6.32492"
                           yFract="0.7493981"
                           z3="6.33284"
                           zFract="0.2850063"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34381"
                           xFract="0.75163626"
                           y3="4.21291"
                           yFract="0.49915995"
                           z3="4.2553"
                           zFract="0.19150765"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18659"
                           xFract="0.49604147"
                           y3="0.0610"
                           yFract="0.00722749"
                           z3="6.38878"
                           zFract="0.28752385"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01014"
                           xFract="0.00120142"
                           y3="2.09304"
                           yFract="0.24799052"
                           z3="8.46166"
                           zFract="0.38081278"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00658"
                           xFract="0.00077962"
                           y3="6.32645"
                           yFract="0.74957938"
                           z3="8.43423"
                           zFract="0.37957831"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3301"
                           xFract="0.75001185"
                           y3="0.00543"
                           yFract="0.00064336"
                           z3="4.25439"
                           zFract="0.1914667"/>
                     <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="0.18492"
                           xFract="0.02190995"
                           y3="2.26089"
                           yFract="0.26787796"
                           z3="6.28069"
                           zFract="0.28265932"/>
                     <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="2.05113"
                           xFract="0.24302488"
                           y3="0.05811"
                           yFract="0.00688507"
                           z3="6.2192"
                           zFract="0.27989199"/>
                     <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="0.01673"
                           xFract="0.00198223"
                           y3="8.38044"
                           yFract="0.99294313"
                           z3="4.27429"
                           zFract="0.19236229"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.38611"
                           xFract="0.99361493"
                           y3="8.4248"
                           yFract="0.99819905"
                           z3="8.45894"
                           zFract="0.38069037"/>
                     <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="2.23858"
                           xFract="0.2652346"
                           y3="2.11264"
                           yFract="0.2503128"
                           z3="4.19483"
                           zFract="0.18878623"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12917"
                           xFract="0.25227133"
                           y3="2.01954"
                           yFract="0.23928199"
                           z3="8.3223"
                           zFract="0.37454095"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.02783"
                           xFract="0.47723104"
                           y3="2.13809"
                           yFract="0.2533282"
                           z3="6.14217"
                           zFract="0.27642529"/>
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                           id="a53"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7525782"
                           y3="0.0299"
                           yFract="0.00354265"
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                           zFract="0.28832673"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49453436"
                           y3="8.40971"
                           yFract="0.99641114"
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                           zFract="0.18823042"/>
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                           xFract="0.50681754"
                           y3="0.0094"
                           yFract="0.00111374"
                           z3="8.50284"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <atom elementType="O"
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                           xFract="0.72859716"
                           y3="2.01418"
                           yFract="0.23864692"
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                           zFract="0.19355761"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34368"
                           xFract="0.75162085"
                           y3="2.09167"
                           yFract="0.2478282"
                           z3="8.4609"
                           zFract="0.38077858"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.17775"
                           xFract="0.02106043"
                           y3="6.15424"
                           yFract="0.72917536"
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                           zFract="0.28240954"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="1.98882"
                           xFract="0.23564218"
                           y3="4.16245"
                           yFract="0.49318128"
                           z3="6.24588"
                           zFract="0.28109271"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="-0.01895"
                           xFract="-0.00224526"
                           y3="4.26149"
                           yFract="0.50491588"
                           z3="4.20943"
                           zFract="0.18944329"/>
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                           xFract="0.00550829"
                           y3="4.21536"
                           yFract="0.49945024"
                           z3="8.51372"
                           zFract="0.38315572"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                     <atom elementType="O"
                           id="a69"
                           x3="2.11892"
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                     <bond atomRefs2="a32 a57" order="S"/>
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                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
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                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.10511"
                           xFract="0.24942062"
                           y3="-0.00942"
                           yFract="-0.00111611"
                           z3="4.2158"
                           zFract="0.18972997"/>
                     <atom elementType="Ni"
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                           x3="4.19661"
                           xFract="0.49722867"
                           y3="2.09712"
                           yFract="0.24847393"
                           z3="4.19554"
                           zFract="0.18881818"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10294"
                           xFract="0.24916351"
                           y3="6.31976"
                           yFract="0.74878673"
                           z3="6.31272"
                           zFract="0.28410081"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00898"
                           xFract="-0.00106398"
                           y3="6.31543"
                           yFract="0.7482737"
                           z3="4.22559"
                           zFract="0.19017057"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10477"
                           xFract="0.24938033"
                           y3="2.11065"
                           yFract="0.25007701"
                           z3="6.30336"
                           zFract="0.28367957"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.06819"
                           xFract="0.00807938"
                           y3="4.20581"
                           yFract="0.49831872"
                           z3="6.35186"
                           zFract="0.28586229"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32829"
                           xFract="0.74979739"
                           y3="-0.00535"
                           yFract="-0.00063389"
                           z3="8.46244"
                           zFract="0.38084788"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23932"
                           xFract="0.5022891"
                           y3="6.31982"
                           yFract="0.74879384"
                           z3="4.27146"
                           zFract="0.19223492"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11965"
                           xFract="0.25114336"
                           y3="4.19216"
                           yFract="0.49670142"
                           z3="4.20804"
                           zFract="0.18938074"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20863"
                           xFract="0.49865284"
                           y3="6.34771"
                           yFract="0.75209834"
                           z3="8.36905"
                           zFract="0.37664491"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34888"
                           xFract="0.75223697"
                           y3="4.19625"
                           yFract="0.49718602"
                           z3="8.38634"
                           zFract="0.37742304"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.30675"
                           xFract="0.74724526"
                           y3="2.11161"
                           yFract="0.25019076"
                           z3="6.38013"
                           zFract="0.28713456"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.15981"
                           xFract="0.25590166"
                           y3="4.19445"
                           yFract="0.49697275"
                           z3="8.57962"
                           zFract="0.38612151"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21647"
                           xFract="0.49958175"
                           y3="2.11729"
                           yFract="0.25086374"
                           z3="8.62944"
                           zFract="0.38836364"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01094"
                           xFract="0.00129621"
                           y3="0.00073"
                           yFract="0.00008649"
                           z3="6.36836"
                           zFract="0.28660486"/>
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                           id="a25"
                           x3="8.40746"
                           xFract="0.99614455"
                           y3="2.0943"
                           yFract="0.24813981"
                           z3="4.22608"
                           zFract="0.19019262"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20196"
                           xFract="0.49786256"
                           y3="4.19208"
                           yFract="0.49669194"
                           z3="6.37649"
                           zFract="0.28697075"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12821"
                           xFract="0.25215758"
                           y3="0.00158"
                           yFract="0.0001872"
                           z3="8.55479"
                           zFract="0.38500405"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34812"
                           xFract="0.75214692"
                           y3="6.32461"
                           yFract="0.74936137"
                           z3="6.33465"
                           zFract="0.28508776"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34544"
                           xFract="0.75182938"
                           y3="4.21038"
                           yFract="0.49886019"
                           z3="4.25554"
                           zFract="0.19151845"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18533"
                           xFract="0.49589218"
                           y3="0.05834"
                           yFract="0.00691232"
                           z3="6.39086"
                           zFract="0.28761746"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01151"
                           xFract="0.00136374"
                           y3="2.0938"
                           yFract="0.24808057"
                           z3="8.45771"
                           zFract="0.38063501"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00739"
                           xFract="0.00087559"
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                     <bond atomRefs2="a16 a53" order="S"/>
                     <bond atomRefs2="a16 a55" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a17 a49" order="S"/>
                     <bond atomRefs2="a17 a64" order="S"/>
                     <bond atomRefs2="a17 a63" order="S"/>
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                     <bond atomRefs2="a17 a69" order="S"/>
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                     <bond atomRefs2="a18 a80" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a72" order="S"/>
                     <bond atomRefs2="a18 a70" order="S"/>
                     <bond atomRefs2="a19 a48" order="S"/>
                     <bond atomRefs2="a19 a41" order="S"/>
                     <bond atomRefs2="a19 a45" order="S"/>
                     <bond atomRefs2="a19 a65" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a80" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a21 a54" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.10335"
                           xFract="0.24921209"
                           y3="-0.0141"
                           yFract="-0.00167062"
                           z3="4.21173"
                           zFract="0.1895468"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.19496"
                           xFract="0.49703318"
                           y3="2.10099"
                           yFract="0.24893246"
                           z3="4.19784"
                           zFract="0.18892169"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10096"
                           xFract="0.24892891"
                           y3="6.3189"
                           yFract="0.74868483"
                           z3="6.31339"
                           zFract="0.28413096"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.0059"
                           xFract="-0.00069905"
                           y3="6.31378"
                           yFract="0.7480782"
                           z3="4.22791"
                           zFract="0.19027498"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10202"
                           xFract="0.2490545"
                           y3="2.10908"
                           yFract="0.249891"
                           z3="6.29678"
                           zFract="0.28338344"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.07795"
                           xFract="0.00923578"
                           y3="4.2071"
                           yFract="0.49847156"
                           z3="6.35284"
                           zFract="0.28590639"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32712"
                           xFract="0.74965877"
                           y3="-0.0055"
                           yFract="-0.00065166"
                           z3="8.46131"
                           zFract="0.38079703"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23767"
                           xFract="0.5020936"
                           y3="6.31498"
                           yFract="0.74822038"
                           z3="4.27101"
                           zFract="0.19221467"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11716"
                           xFract="0.25084834"
                           y3="4.1925"
                           yFract="0.49674171"
                           z3="4.20616"
                           zFract="0.18929613"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20664"
                           xFract="0.49841706"
                           y3="6.3432"
                           yFract="0.75156398"
                           z3="8.36822"
                           zFract="0.37660756"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34839"
                           xFract="0.75217891"
                           y3="4.19698"
                           yFract="0.49727251"
                           z3="8.38967"
                           zFract="0.37757291"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.31061"
                           xFract="0.74770261"
                           y3="2.11105"
                           yFract="0.25012441"
                           z3="6.38224"
                           zFract="0.28722952"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.15939"
                           xFract="0.2558519"
                           y3="4.19582"
                           yFract="0.49713507"
                           z3="8.57995"
                           zFract="0.38613636"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21635"
                           xFract="0.49956754"
                           y3="2.11919"
                           yFract="0.25108886"
                           z3="8.61789"
                           zFract="0.38784383"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00739"
                           xFract="0.00087559"
                           y3="0.00045"
                           yFract="0.00005332"
                           z3="6.37375"
                           zFract="0.28684743"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="8.40388"
                           xFract="0.99572038"
                           y3="2.09628"
                           yFract="0.24837441"
                           z3="4.22969"
                           zFract="0.19035509"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20471"
                           xFract="0.49818839"
                           y3="4.19068"
                           yFract="0.49652607"
                           z3="6.37873"
                           zFract="0.28707156"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12954"
                           xFract="0.25231517"
                           y3="0.00354"
                           yFract="0.00041943"
                           z3="8.54252"
                           zFract="0.38445185"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34897"
                           xFract="0.75224763"
                           y3="6.32285"
                           yFract="0.74915284"
                           z3="6.3344"
                           zFract="0.28507651"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34733"
                           xFract="0.75205332"
                           y3="4.20695"
                           yFract="0.49845379"
                           z3="4.25507"
                           zFract="0.1914973"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18277"
                           xFract="0.49558886"
                           y3="0.05625"
                           yFract="0.00666469"
                           z3="6.39291"
                           zFract="0.28770972"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01637"
                           xFract="0.00193957"
                           y3="2.09623"
                           yFract="0.24836848"
                           z3="8.45048"
                           zFract="0.38030963"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00884"
                           xFract="0.00104739"
                           y3="6.31963"
                           yFract="0.74877133"
                           z3="8.43693"
                           zFract="0.37969982"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32708"
                           xFract="0.74965403"
                           y3="0.0050"
                           yFract="0.00059242"
                           z3="4.25444"
                           zFract="0.19146895"/>
                     <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="0.17972"
                           xFract="0.02129384"
                           y3="2.26903"
                           yFract="0.26884242"
                           z3="6.28392"
                           zFract="0.28280468"/>
                     <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="2.04144"
                           xFract="0.24187678"
                           y3="0.0392"
                           yFract="0.00464455"
                           z3="6.20651"
                           zFract="0.27932088"/>
                     <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="0.02761"
                           xFract="0.00327133"
                           y3="8.38223"
                           yFract="0.99315521"
                           z3="4.29457"
                           zFract="0.19327498"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.3969"
                           xFract="0.99489336"
                           y3="8.42677"
                           yFract="0.99843246"
                           z3="8.44623"
                           zFract="0.38011836"/>
                     <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="2.2250"
                           xFract="0.26362559"
                           y3="2.10885"
                           yFract="0.24986374"
                           z3="4.22076"
                           zFract="0.1899532"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13505"
                           xFract="0.25296801"
                           y3="2.02675"
                           yFract="0.24013626"
                           z3="8.28783"
                           zFract="0.37298965"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.02604"
                           xFract="0.47701896"
                           y3="2.1303"
                           yFract="0.25240521"
                           z3="6.15087"
                           zFract="0.27681683"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75537085"
                           y3="0.01916"
                           yFract="0.00227014"
                           z3="6.41235"
                           zFract="0.28858461"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49349645"
                           y3="8.40939"
                           yFract="0.99637322"
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                           zFract="0.18925293"/>
                     <atom elementType="O"
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                           xFract="0.50662085"
                           y3="0.00459"
                           yFract="0.00054384"
                           z3="8.49913"
                           zFract="0.3824991"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.72914218"
                           y3="2.01856"
                           yFract="0.23916588"
                           z3="4.31187"
                           zFract="0.19405356"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34419"
                           xFract="0.75168128"
                           y3="2.0937"
                           yFract="0.24806872"
                           z3="8.45026"
                           zFract="0.38029973"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.17485"
                           xFract="0.02071682"
                           y3="6.14831"
                           yFract="0.72847275"
                           z3="6.27567"
                           zFract="0.28243339"/>
                     <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="2.00333"
                           xFract="0.23736137"
                           y3="4.18059"
                           yFract="0.49533057"
                           z3="6.24408"
                           zFract="0.2810117"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
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                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a37 a61" order="S"/>
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                     <bond atomRefs2="a37 a41" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.10295"
                           xFract="0.24916469"
                           y3="-0.01506"
                           yFract="-0.00178436"
                           z3="4.21008"
                           zFract="0.18947255"/>
                     <atom elementType="Ni"
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                           x3="4.1937"
                           xFract="0.49688389"
                           y3="2.10167"
                           yFract="0.24901303"
                           z3="4.19821"
                           zFract="0.18893834"/>
                     <atom elementType="Ni"
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                           x3="2.09994"
                           xFract="0.24880806"
                           y3="6.31871"
                           yFract="0.74866232"
                           z3="6.31372"
                           zFract="0.28414581"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00506"
                           xFract="-0.00059953"
                           y3="6.31348"
                           yFract="0.74804265"
                           z3="4.22853"
                           zFract="0.19030288"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10091"
                           xFract="0.24892299"
                           y3="2.10872"
                           yFract="0.24984834"
                           z3="6.29587"
                           zFract="0.28334248"/>
                     <atom elementType="Ni"
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                           x3="0.08176"
                           xFract="0.0096872"
                           y3="4.20711"
                           yFract="0.49847275"
                           z3="6.35274"
                           zFract="0.28590189"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32695"
                           xFract="0.74963863"
                           y3="-0.00553"
                           yFract="-0.00065521"
                           z3="8.46137"
                           zFract="0.38079973"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23708"
                           xFract="0.5020237"
                           y3="6.31399"
                           yFract="0.74810308"
                           z3="4.27093"
                           zFract="0.19221107"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11641"
                           xFract="0.25075948"
                           y3="4.19239"
                           yFract="0.49672867"
                           z3="4.2061"
                           zFract="0.18929343"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20598"
                           xFract="0.49833886"
                           y3="6.34211"
                           yFract="0.75143483"
                           z3="8.36816"
                           zFract="0.37660486"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.34824"
                           xFract="0.75216114"
                           y3="4.19697"
                           yFract="0.49727133"
                           z3="8.39057"
                           zFract="0.37761341"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.31156"
                           xFract="0.74781517"
                           y3="2.11088"
                           yFract="0.25010427"
                           z3="6.38298"
                           zFract="0.28726283"/>
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                           id="a22"
                           x3="2.15926"
                           xFract="0.25583649"
                           y3="4.19604"
                           yFract="0.49716114"
                           z3="8.57996"
                           zFract="0.38613681"/>
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                           x3="4.2161"
                           xFract="0.49953791"
                           y3="2.11968"
                           yFract="0.25114692"
                           z3="8.61474"
                           zFract="0.38770207"/>
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                           id="a24"
                           x3="0.00698"
                           xFract="0.00082701"
                           y3="0.00039"
                           yFract="0.00004621"
                           z3="6.37472"
                           zFract="0.28689109"/>
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                           xFract="0.99563863"
                           y3="2.09683"
                           yFract="0.24843957"
                           z3="4.23031"
                           zFract="0.19038299"/>
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                           xFract="0.49825829"
                           y3="4.1902"
                           yFract="0.49646919"
                           z3="6.37951"
                           zFract="0.28710666"/>
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                           x3="2.12992"
                           xFract="0.25236019"
                           y3="0.00398"
                           yFract="0.00047156"
                           z3="8.5392"
                           zFract="0.38430243"/>
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                           id="a28"
                           x3="6.34914"
                           xFract="0.75226777"
                           y3="6.3223"
                           yFract="0.74908768"
                           z3="6.33412"
                           zFract="0.28506391"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="6.34778"
                           xFract="0.75210664"
                           y3="4.20609"
                           yFract="0.4983519"
                           z3="4.25489"
                           zFract="0.1914892"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18207"
                           xFract="0.49550592"
                           y3="0.05585"
                           yFract="0.0066173"
                           z3="6.39337"
                           zFract="0.28773042"/>
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                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.00211374"
                           y3="2.09696"
                           yFract="0.24845498"
                           z3="8.44852"
                           zFract="0.38022142"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
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                     <bond atomRefs2="a13 a78" order="S"/>
                     <bond atomRefs2="a13 a73" order="S"/>
                     <bond atomRefs2="a13 a75" order="S"/>
                     <bond atomRefs2="a13 a58" order="S"/>
                     <bond atomRefs2="a14 a68" order="S"/>
                     <bond atomRefs2="a14 a63" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a61" order="S"/>
                     <bond atomRefs2="a14 a69" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a71" order="S"/>
                     <bond atomRefs2="a15 a61" order="S"/>
                     <bond atomRefs2="a15 a65" order="S"/>
                     <bond atomRefs2="a15 a68" order="S"/>
                     <bond atomRefs2="a16 a51" order="S"/>
                     <bond atomRefs2="a16 a53" order="S"/>
                     <bond atomRefs2="a16 a55" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a17 a49" order="S"/>
                     <bond atomRefs2="a17 a64" order="S"/>
                     <bond atomRefs2="a17 a66" order="S"/>
                     <bond atomRefs2="a17 a63" order="S"/>
                     <bond atomRefs2="a17 a69" order="S"/>
                     <bond atomRefs2="a17 a76" order="S"/>
                     <bond atomRefs2="a18 a80" order="S"/>
                     <bond atomRefs2="a18 a77" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a72" order="S"/>
                     <bond atomRefs2="a18 a70" order="S"/>
                     <bond atomRefs2="a19 a41" order="S"/>
                     <bond atomRefs2="a19 a45" order="S"/>
                     <bond atomRefs2="a19 a48" order="S"/>
                     <bond atomRefs2="a19 a65" order="S"/>
                     <bond atomRefs2="a20 a80" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a21 a54" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.10291"
                           xFract="0.24915995"
                           y3="-0.01579"
                           yFract="-0.00187085"
                           z3="4.20495"
                           zFract="0.18924167"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.19198"
                           xFract="0.49668009"
                           y3="2.09938"
                           yFract="0.24874171"
                           z3="4.19961"
                           zFract="0.18900135"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10396"
                           xFract="0.24928436"
                           y3="6.32009"
                           yFract="0.74882583"
                           z3="6.31342"
                           zFract="0.28413231"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00504"
                           xFract="-0.00059716"
                           y3="6.31347"
                           yFract="0.74804147"
                           z3="4.23015"
                           zFract="0.19037579"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10618"
                           xFract="0.24954739"
                           y3="2.10742"
                           yFract="0.24969431"
                           z3="6.29502"
                           zFract="0.28330423"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.07782"
                           xFract="0.00922038"
                           y3="4.21027"
                           yFract="0.49884716"
                           z3="6.35322"
                           zFract="0.28592349"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32797"
                           xFract="0.74975948"
                           y3="-0.00605"
                           yFract="-0.00071682"
                           z3="8.46226"
                           zFract="0.38083978"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23525"
                           xFract="0.50180687"
                           y3="6.31311"
                           yFract="0.74799882"
                           z3="4.27195"
                           zFract="0.19225698"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11561"
                           xFract="0.25066469"
                           y3="4.19156"
                           yFract="0.49663033"
                           z3="4.20697"
                           zFract="0.18933258"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2048"
                           xFract="0.49819905"
                           y3="6.33979"
                           yFract="0.75115995"
                           z3="8.36899"
                           zFract="0.37664221"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34976"
                           xFract="0.75234123"
                           y3="4.19616"
                           yFract="0.49717536"
                           z3="8.39299"
                           zFract="0.37772232"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.31346"
                           xFract="0.74804028"
                           y3="2.11055"
                           yFract="0.25006517"
                           z3="6.3846"
                           zFract="0.28733573"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.15862"
                           xFract="0.25576066"
                           y3="4.19614"
                           yFract="0.49717299"
                           z3="8.58136"
                           zFract="0.38619982"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21511"
                           xFract="0.49942062"
                           y3="2.12068"
                           yFract="0.2512654"
                           z3="8.60304"
                           zFract="0.38717552"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00964"
                           xFract="0.00114218"
                           y3="-0.00013"
                           yFract="-0.0000154"
                           z3="6.37229"
                           zFract="0.28678173"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="8.40175"
                           xFract="0.99546801"
                           y3="2.09763"
                           yFract="0.24853436"
                           z3="4.22944"
                           zFract="0.19034383"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20649"
                           xFract="0.49839929"
                           y3="4.18759"
                           yFract="0.49615995"
                           z3="6.38134"
                           zFract="0.28718902"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13194"
                           xFract="0.25259953"
                           y3="0.00393"
                           yFract="0.00046564"
                           z3="8.52892"
                           zFract="0.38383978"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34935"
                           xFract="0.75229265"
                           y3="6.31862"
                           yFract="0.74865166"
                           z3="6.33312"
                           zFract="0.2850189"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34937"
                           xFract="0.75229502"
                           y3="4.20399"
                           yFract="0.49810308"
                           z3="4.2559"
                           zFract="0.19153465"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.18027"
                           xFract="0.49529265"
                           y3="0.0541"
                           yFract="0.00640995"
                           z3="6.39236"
                           zFract="0.28768497"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02109"
                           xFract="0.00249882"
                           y3="2.10037"
                           yFract="0.248859"
                           z3="8.44382"
                           zFract="0.3800099"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00889"
                           xFract="0.00105332"
                           y3="6.31645"
                           yFract="0.74839455"
                           z3="8.44038"
                           zFract="0.37985509"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32633"
                           xFract="0.74956517"
                           y3="0.00277"
                           yFract="0.0003282"
                           z3="4.25661"
                           zFract="0.19156661"/>
                     <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="0.18071"
                           xFract="0.02141114"
                           y3="2.27825"
                           yFract="0.26993483"
                           z3="6.28648"
                           zFract="0.28291989"/>
                     <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="2.03438"
                           xFract="0.24104028"
                           y3="0.02265"
                           yFract="0.00268365"
                           z3="6.20485"
                           zFract="0.27924617"/>
                     <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="0.02372"
                           xFract="0.00281043"
                           y3="8.38255"
                           yFract="0.99319313"
                           z3="4.30308"
                           zFract="0.19365797"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.40437"
                           xFract="0.99577844"
                           y3="8.43054"
                           yFract="0.99887915"
                           z3="8.44229"
                           zFract="0.37994104"/>
                     <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="2.21916"
                           xFract="0.26293365"
                           y3="2.1089"
                           yFract="0.24986967"
                           z3="4.22879"
                           zFract="0.19031458"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13646"
                           xFract="0.25313507"
                           y3="2.03109"
                           yFract="0.24065047"
                           z3="8.27778"
                           zFract="0.37253735"/>
                     <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="4.02751"
                           xFract="0.47719313"
                           y3="2.12476"
                           yFract="0.25174882"
                           z3="6.1512"
                           zFract="0.27683168"/>
                     <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="6.38241"
                           xFract="0.75620972"
                           y3="0.01179"
                           yFract="0.00139692"
                           z3="6.40725"
                           zFract="0.28835509"/>
                     <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="4.16713"
                           xFract="0.49373578"
                           y3="8.40803"
                           yFract="0.99621209"
                           z3="4.20621"
                           zFract="0.18929838"/>
                     <atom elementType="O"
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                           x3="4.27177"
                           xFract="0.50613389"
                           y3="0.00154"
                           yFract="0.00018246"
                           z3="8.49417"
                           zFract="0.38227588"/>
                     <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="6.15504"
                           xFract="0.72927014"
                           y3="2.01871"
                           yFract="0.23918365"
                           z3="4.3147"
                           zFract="0.19418092"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34474"
                           xFract="0.75174645"
                           y3="2.09402"
                           yFract="0.24810664"
                           z3="8.44689"
                           zFract="0.38014806"/>
                     <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="0.17412"
                           xFract="0.02063033"
                           y3="6.14408"
                           yFract="0.72797156"
                           z3="6.28019"
                           zFract="0.28263681"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.19">
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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="-0.01474"
                           yFract="-0.00174645"
                           z3="4.2055"
                           zFract="0.18926643"/>
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                           xFract="0.49685071"
                           y3="2.09727"
                           yFract="0.24849171"
                           z3="4.19922"
                           zFract="0.1889838"/>
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                           xFract="0.24919076"
                           y3="6.3173"
                           yFract="0.74849526"
                           z3="6.31298"
                           zFract="0.28411251"/>
                     <atom elementType="Ni"
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                           x3="-0.00634"
                           xFract="-0.00075118"
                           y3="6.31334"
                           yFract="0.74802607"
                           z3="4.23077"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.24939455"
                           y3="2.10979"
                           yFract="0.24997512"
                           z3="6.2946"
                           zFract="0.28328533"/>
                     <atom elementType="Ni"
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                           xFract="0.00964929"
                           y3="4.21213"
                           yFract="0.49906754"
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                           zFract="0.2859757"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           x3="6.3301"
                           xFract="0.75001185"
                           y3="-0.00648"
                           yFract="-0.00076777"
                           z3="8.46074"
                           zFract="0.38077138"/>
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                           x3="4.2357"
                           xFract="0.50186019"
                           y3="6.31247"
                           yFract="0.74792299"
                           z3="4.27228"
                           zFract="0.19227183"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1162"
                           xFract="0.2507346"
                           y3="4.19158"
                           yFract="0.4966327"
                           z3="4.20832"
                           zFract="0.18939334"/>
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                           id="a18"
                           x3="4.20582"
                           xFract="0.49831991"
                           y3="6.33936"
                           yFract="0.751109"
                           z3="8.37043"
                           zFract="0.37670702"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.35184"
                           xFract="0.75258768"
                           y3="4.19543"
                           yFract="0.49708886"
                           z3="8.3948"
                           zFract="0.37780378"/>
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                           x3="6.31408"
                           xFract="0.74811374"
                           y3="2.10934"
                           yFract="0.2499218"
                           z3="6.3835"
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                           xFract="0.25570853"
                           y3="4.19626"
                           yFract="0.4971872"
                           z3="8.58283"
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                           xFract="0.49948223"
                           y3="2.12065"
                           yFract="0.25126185"
                           z3="8.59682"
                           zFract="0.38689559"/>
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                           xFract="0.00126185"
                           y3="-0.00007"
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                           y3="2.09764"
                           yFract="0.24853555"
                           z3="4.22862"
                           zFract="0.19030693"/>
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                           y3="4.18594"
                           yFract="0.49596445"
                           z3="6.3807"
                           zFract="0.28716022"/>
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                           xFract="0.25271327"
                           y3="0.00328"
                           yFract="0.00038863"
                           z3="8.52584"
                           zFract="0.38370117"/>
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                           id="a28"
                           x3="6.34919"
                           xFract="0.7522737"
                           y3="6.31634"
                           yFract="0.74838152"
                           z3="6.33365"
                           zFract="0.28504275"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75225592"
                           y3="4.20314"
                           yFract="0.49800237"
                           z3="4.25686"
                           zFract="0.19157786"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49541469"
                           y3="0.05156"
                           yFract="0.006109"
                           z3="6.38962"
                           zFract="0.28756166"/>
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                           xFract="0.2500"
                           y3="4.2200"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
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            </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">0.000 0.004 0.001 -0.001 0.013 0.002 0.005 0.015 0.001 0.005 0.005 -0.000 -0.000 0.001 0.004 -0.001 0.002 -0.001 0.002 0.002 -0.003 0.003 0.003 -0.005 0.006 0.000 0.003 -0.005 -0.001 -0.002 -0.000 -0.002 -0.002 -0.001 -0.000 0.005 0.001 -0.002 0.000 -0.001 0.004 0.002 0.008 0.008 0.000 0.010 0.004 0.009 0.014 -0.001 0.010 0.001 0.000 0.010 0.009 0.010 -0.001 0.005 0.005 0.005 0.004 0.005 0.003 0.002 0.000 0.010 0.003 0.005 0.008 -0.002 0.004 -0.003 0.001 0.006 0.008 0.006 -0.005 0.004 0.008 0.006</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">-0.001 0.005 0.004 -0.003 0.015 0.000 -0.002 0.014 0.001 0.008 0.008 0.001 0.000 0.002 0.004 -0.002 0.004 -0.001 0.003 0.002 0.000 0.001 0.003 -0.002 0.005 0.002 0.006 -0.002 -0.000 -0.001 0.001 0.000 -0.001 -0.003 0.002 0.007 0.000 -0.000 0.002 0.008 0.040 -0.025 0.096 0.151 0.008 0.125 0.085 0.124 0.078 -0.072 0.086 0.008 0.014 0.228 0.088 0.129 -0.028 0.054 0.042 0.048 0.050 0.078 0.023 -0.006 0.003 0.120 0.065 0.056 0.106 -0.073 0.066 -0.019 0.013 0.131 0.066 0.015 -0.089 0.053 0.115 0.087</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.490 0.986 -0.603 1.365 1.505 0.581 0.756 1.454 1.465 1.302 0.003 0.000 0.000 0.001 0.001 -0.001 0.002 -0.000 0.001 0.000 0.315 -0.231 -0.357 0.475 -0.280 -0.348 -0.252 0.383 -0.464 0.482 0.006 0.004 0.001 -0.005 0.003 0.010 -0.003 0.000 0.002 0.018 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.490 0.995 -0.599 1.361 1.534 0.584 0.759 1.482 1.467 1.315 0.016 0.001 0.000 0.004 0.009 -0.004 0.007 -0.002 0.006 0.004 0.312 -0.227 -0.351 0.468 -0.269 -0.346 -0.243 0.376 -0.465 0.478 0.006 0.002 -0.002 -0.009 0.004 0.022 -0.002 -0.002 0.004 0.024 0.044 -0.023 0.105 0.158 0.009 0.135 0.088 0.133 0.092 -0.073 0.096 0.010 0.014 0.238 0.096 0.139 -0.029 0.058 0.046 0.053 0.054 0.083 0.026 -0.004 0.004 0.130 0.069 0.061 0.114 -0.076 0.071 -0.023 0.014 0.137 0.074 0.021 -0.094 0.058 0.122 0.092</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.239</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.227</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.065</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">12.531</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.87067445</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.85653856</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.86360651</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6950</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2088360E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.10219"
                        xFract="0.24907464"
                        y3="-0.01474"
                        yFract="-0.00174645"
                        z3="4.2055"
                        zFract="0.18926643"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.19342"
                        xFract="0.49685071"
                        y3="2.09727"
                        yFract="0.24849171"
                        z3="4.19922"
                        zFract="0.1889838"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.10317"
                        xFract="0.24919076"
                        y3="6.3173"
                        yFract="0.74849526"
                        z3="6.31298"
                        zFract="0.28411251"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="-0.00634"
                        xFract="-0.00075118"
                        y3="6.31334"
                        yFract="0.74802607"
                        z3="4.23077"
                        zFract="0.19040369"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.10489"
                        xFract="0.24939455"
                        y3="2.10979"
                        yFract="0.24997512"
                        z3="6.2946"
                        zFract="0.28328533"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.08144"
                        xFract="0.00964929"
                        y3="4.21213"
                        yFract="0.49906754"
                        z3="6.35438"
                        zFract="0.2859757"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.3301"
                        xFract="0.75001185"
                        y3="-0.00648"
                        yFract="-0.00076777"
                        z3="8.46074"
                        zFract="0.38077138"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="4.2357"
                        xFract="0.50186019"
                        y3="6.31247"
                        yFract="0.74792299"
                        z3="4.27228"
                        zFract="0.19227183"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="2.1162"
                        xFract="0.2507346"
                        y3="4.19158"
                        yFract="0.4966327"
                        z3="4.20832"
                        zFract="0.18939334"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.20582"
                        xFract="0.49831991"
                        y3="6.33936"
                        yFract="0.751109"
                        z3="8.37043"
                        zFract="0.37670702"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="6.35184"
                        xFract="0.75258768"
                        y3="4.19543"
                        yFract="0.49708886"
                        z3="8.3948"
                        zFract="0.37780378"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.31408"
                        xFract="0.74811374"
                        y3="2.10934"
                        yFract="0.2499218"
                        z3="6.3835"
                        zFract="0.28728623"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.15818"
                        xFract="0.25570853"
                        y3="4.19626"
                        yFract="0.4971872"
                        z3="8.58283"
                        zFract="0.38626598"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.21563"
                        xFract="0.49948223"
                        y3="2.12065"
                        yFract="0.25126185"
                        z3="8.59682"
                        zFract="0.38689559"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.01065"
                        xFract="0.00126185"
                        y3="-0.00007"
                        yFract="-0.00000829"
                        z3="6.36895"
                        zFract="0.28663141"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="8.40147"
                        xFract="0.99543483"
                        y3="2.09764"
                        yFract="0.24853555"
                        z3="4.22862"
                        zFract="0.19030693"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.20681"
                        xFract="0.4984372"
                        y3="4.18594"
                        yFract="0.49596445"
                        z3="6.3807"
                        zFract="0.28716022"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.1329"
                        xFract="0.25271327"
                        y3="0.00328"
                        yFract="0.00038863"
                        z3="8.52584"
                        zFract="0.38370117"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.34919"
                        xFract="0.7522737"
                        y3="6.31634"
                        yFract="0.74838152"
                        z3="6.33365"
                        zFract="0.28504275"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.34904"
                        xFract="0.75225592"
                        y3="4.20314"
                        yFract="0.49800237"
                        z3="4.25686"
                        zFract="0.19157786"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="4.1813"
                        xFract="0.49541469"
                        y3="0.05156"
                        yFract="0.006109"
                        z3="6.38962"
                        zFract="0.28756166"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="0.02121"
                        xFract="0.00251303"
                        y3="2.10205"
                        yFract="0.24905806"
                        z3="8.44239"
                        zFract="0.37994554"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="0.00798"
                        xFract="0.0009455"
                        y3="6.31653"
                        yFract="0.74840403"
                        z3="8.44321"
                        zFract="0.37998245"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="6.3250"
                        xFract="0.74940758"
                        y3="0.00205"
                        yFract="0.00024289"
                        z3="4.25665"
                        zFract="0.19156841"/>
                  <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="0.18554"
                        xFract="0.02198341"
                        y3="2.28108"
                        yFract="0.27027014"
                        z3="6.2869"
                        zFract="0.28293879"/>
                  <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="2.03177"
                        xFract="0.24073104"
                        y3="0.01312"
                        yFract="0.0015545"
                        z3="6.2042"
                        zFract="0.27921692"/>
                  <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="0.01979"
                        xFract="0.00234479"
                        y3="8.3829"
                        yFract="0.9932346"
                        z3="4.30299"
                        zFract="0.19365392"/>
                  <atom elementType="O"
                        id="a47"
                        x3="8.40687"
                        xFract="0.99607464"
                        y3="8.43214"
                        yFract="0.99906872"
                        z3="8.43967"
                        zFract="0.37982313"/>
                  <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="2.21733"
                        xFract="0.26271682"
                        y3="2.1070"
                        yFract="0.24964455"
                        z3="4.22971"
                        zFract="0.19035599"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.1389"
                        xFract="0.25342417"
                        y3="2.03143"
                        yFract="0.24069076"
                        z3="8.27671"
                        zFract="0.3724892"/>
                  <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="4.02867"
                        xFract="0.47733057"
                        y3="2.1213"
                        yFract="0.25133886"
                        z3="6.15068"
                        zFract="0.27680828"/>
                  <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="6.38465"
                        xFract="0.75647512"
                        y3="0.00752"
                        yFract="0.000891"
                        z3="6.40719"
                        zFract="0.28835239"/>
                  <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="4.16897"
                        xFract="0.49395379"
                        y3="8.40706"
                        yFract="0.99609716"
                        z3="4.20141"
                        zFract="0.18908236"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.26996"
                        xFract="0.50591943"
                        y3="0.00083"
                        yFract="0.00009834"
                        z3="8.49029"
                        zFract="0.38210126"/>
                  <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="6.1533"
                        xFract="0.72906398"
                        y3="2.01883"
                        yFract="0.23919787"
                        z3="4.3147"
                        zFract="0.19418092"/>
                  <atom elementType="O"
                        id="a60"
                        x3="6.34431"
                        xFract="0.7516955"
                        y3="2.09161"
                        yFract="0.24782109"
                        z3="8.44603"
                        zFract="0.38010936"/>
                  <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="0.17471"
                        xFract="0.02070024"
                        y3="6.14414"
                        yFract="0.72797867"
                        z3="6.28238"
                        zFract="0.28273537"/>
                  <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="2.01252"
                        xFract="0.23845024"
                        y3="4.19759"
                        yFract="0.49734479"
                        z3="6.24691"
                        zFract="0.28113906"/>
                  <atom elementType="O"
                        id="a65"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a66"
                        x3="0.00976"
                        xFract="0.0011564"
                        y3="4.25267"
                        yFract="0.50387085"
                        z3="4.21362"
                        zFract="0.18963186"/>
                  <atom elementType="O"
                        id="a67"
                        x3="0.05243"
                        xFract="0.00621209"
                        y3="4.20985"
                        yFract="0.49879739"
                        z3="8.5564"
                        zFract="0.38507651"/>
                  <atom elementType="O"
                        id="a68"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a69"
                        x3="2.11343"
                        xFract="0.2504064"
                        y3="6.29824"
                        yFract="0.74623697"
                        z3="4.26351"
                        zFract="0.19187714"/>
                  <atom elementType="O"
                        id="a70"
                        x3="2.11353"
                        xFract="0.25041825"
                        y3="6.40213"
                        yFract="0.75854621"
                        z3="8.31445"
                        zFract="0.37418767"/>
                  <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="4.05763"
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         </module>
      </module>
   </module>
</module>
