<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
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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>
               </crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        y3="0.00577723"
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                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="2.10829084"
                        yFract="0.24979749"
                        z3="6.40516673"
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                        x3="2.11660756"
                        xFract="0.25078289"
                        y3="4.19991697"
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                        z3="4.26296477"
                        zFract="0.1918526"/>
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                        x3="4.23592444"
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                        y3="6.34456234"
                        yFract="0.7517254"
                        z3="8.49626847"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
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                        y3="6.33583233"
                        yFract="0.75069103"
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                        xFract="0.00175235"
                        y3="0.03380202"
                        yFract="0.00400498"
                        z3="6.40135747"
                        zFract="0.28808989"/>
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                        y3="2.10435996"
                        yFract="0.24933175"
                        z3="4.20965315"
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                        y3="6.32814788"
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                        z3="4.2761189"
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                        y3="2.10337721"
                        yFract="0.24921531"
                        z3="4.19905883"
                        zFract="0.18897654"/>
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                        yFract="0.2500"
                        z3="2.10978896"
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                        yFract="0.0000"
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                        y3="0.05900633"
                        yFract="0.00699127"
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                  <bond atomRefs2="a40 a71" order="S"/>
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               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            <parameterList>
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               <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="v:idipol">
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                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <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"
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                           y3="6.3393"
                           yFract="0.7511019"
                           z3="8.4629"
                           zFract="0.38086859"/>
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                           id="a2"
                           x3="2.09264"
                           xFract="0.24794313"
                           y3="2.08025"
                           yFract="0.24647512"
                           z3="6.39923"
                           zFract="0.28799415"/>
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                           id="a3"
                           x3="8.42313"
                           xFract="0.99800118"
                           y3="4.17856"
                           yFract="0.49509005"
                           z3="6.37169"
                           zFract="0.28675473"/>
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                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="6.33557"
                           xFract="0.75065995"
                           y3="4.20903"
                           yFract="0.49870024"
                           z3="8.49431"
                           zFract="0.38228218"/>
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                           id="a7"
                           x3="6.32905"
                           xFract="0.74988744"
                           y3="0.00578"
                           yFract="0.00068483"
                           z3="4.26296"
                           zFract="0.19185239"/>
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                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a11"
                           x3="6.3390"
                           xFract="0.75106635"
                           y3="2.10829"
                           yFract="0.24979739"
                           z3="6.40517"
                           zFract="0.28826148"/>
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                           id="a12"
                           x3="2.11661"
                           xFract="0.25078318"
                           y3="4.19992"
                           yFract="0.49762085"
                           z3="4.26296"
                           zFract="0.19185239"/>
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                           id="a13"
                           x3="4.23592"
                           xFract="0.50188626"
                           y3="6.34456"
                           yFract="0.75172512"
                           z3="8.49627"
                           zFract="0.38237039"/>
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                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a15"
                           x3="6.34598"
                           xFract="0.75189336"
                           y3="6.33583"
                           yFract="0.75069076"
                           z3="6.3922"
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                           id="a16"
                           x3="0.01479"
                           xFract="0.00175237"
                           y3="0.0338"
                           yFract="0.00400474"
                           z3="6.40136"
                           zFract="0.28809001"/>
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                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a18"
                           x3="4.23043"
                           xFract="0.50123578"
                           y3="2.10436"
                           yFract="0.24933175"
                           z3="4.20965"
                           zFract="0.1894532"/>
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                           id="a19"
                           x3="4.24135"
                           xFract="0.50252962"
                           y3="6.32815"
                           yFract="0.74978081"
                           z3="4.27612"
                           zFract="0.19244464"/>
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                           id="a20"
                           x3="8.42954"
                           xFract="0.99876066"
                           y3="2.10338"
                           yFract="0.24921564"
                           z3="4.19906"
                           zFract="0.1889766"/>
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                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
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                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a71" 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="8.41241"
                           xFract="0.99673104"
                           y3="6.33794"
                           yFract="0.75094076"
                           z3="8.46505"
                           zFract="0.38096535"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09359"
                           xFract="0.24805569"
                           y3="2.0800"
                           yFract="0.2464455"
                           z3="6.40195"
                           zFract="0.28811656"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="8.42333"
                           xFract="0.99802488"
                           y3="4.1799"
                           yFract="0.49524882"
                           z3="6.37431"
                           zFract="0.28687264"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.33548"
                           xFract="0.75064929"
                           y3="4.21053"
                           yFract="0.49887796"
                           z3="8.4971"
                           zFract="0.38240774"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32312"
                           xFract="0.74918483"
                           y3="0.00594"
                           yFract="0.00070379"
                           z3="4.26191"
                           zFract="0.19180513"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33838"
                           xFract="0.75099289"
                           y3="2.10651"
                           yFract="0.24958649"
                           z3="6.40437"
                           zFract="0.28822547"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11471"
                           xFract="0.25055806"
                           y3="4.20357"
                           yFract="0.49805332"
                           z3="4.26243"
                           zFract="0.19182853"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23454"
                           xFract="0.50172275"
                           y3="6.34292"
                           yFract="0.75153081"
                           z3="8.49484"
                           zFract="0.38230603"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34689"
                           xFract="0.75200118"
                           y3="6.33611"
                           yFract="0.75072393"
                           z3="6.39352"
                           zFract="0.28773717"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01279"
                           xFract="0.0015154"
                           y3="0.0355"
                           yFract="0.00420616"
                           z3="6.40148"
                           zFract="0.28809541"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23407"
                           xFract="0.50166706"
                           y3="2.10338"
                           yFract="0.24921564"
                           z3="4.21385"
                           zFract="0.18964221"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.24259"
                           xFract="0.50267654"
                           y3="6.32934"
                           yFract="0.7499218"
                           z3="4.27931"
                           zFract="0.19258821"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.42572"
                           xFract="0.99830806"
                           y3="2.10393"
                           yFract="0.24928081"
                           z3="4.20102"
                           zFract="0.18906481"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32572"
                           xFract="0.74949289"
                           y3="4.21097"
                           yFract="0.49893009"
                           z3="4.25064"
                           zFract="0.19129793"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34499"
                           xFract="0.75177607"
                           y3="0.01111"
                           yFract="0.00131635"
                           z3="8.5998"
                           zFract="0.3870297"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.42344"
                           xFract="0.99803791"
                           y3="2.10087"
                           yFract="0.24891825"
                           z3="8.59332"
                           zFract="0.38673807"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25136"
                           xFract="0.50371564"
                           y3="2.10462"
                           yFract="0.24936256"
                           z3="8.67044"
                           zFract="0.39020882"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.06918"
                           xFract="0.24516351"
                           y3="-0.00245"
                           yFract="-0.00029028"
                           z3="8.68071"
                           zFract="0.39067102"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.20803"
                           xFract="0.49858175"
                           y3="0.06063"
                           yFract="0.00718365"
                           z3="6.47469"
                           zFract="0.29139019"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11485"
                           xFract="0.25057464"
                           y3="6.36909"
                           yFract="0.75463152"
                           z3="6.40641"
                           zFract="0.28831728"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.12191"
                           xFract="0.25141114"
                           y3="0.00093"
                           yFract="0.00011019"
                           z3="4.1980"
                           zFract="0.18892889"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07996"
                           xFract="0.24644076"
                           y3="4.18895"
                           yFract="0.49632109"
                           z3="8.46868"
                           zFract="0.38112871"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43999"
                           xFract="0.99999882"
                           y3="6.31382"
                           yFract="0.74808294"
                           z3="4.22738"
                           zFract="0.19025113"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23066"
                           xFract="0.50126303"
                           y3="4.16362"
                           yFract="0.49331991"
                           z3="6.42284"
                           zFract="0.28905671"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.00224"
                           xFract="0.0002654"
                           y3="2.10363"
                           yFract="0.24924526"
                           z3="6.23793"
                           zFract="0.28073492"/>
                     <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="2.08118"
                           xFract="0.24658531"
                           y3="0.02278"
                           yFract="0.00269905"
                           z3="6.21741"
                           zFract="0.27981143"/>
                     <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="8.31383"
                           xFract="0.98505095"
                           y3="0.00313"
                           yFract="0.00037085"
                           z3="4.23331"
                           zFract="0.190518"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.39525"
                           xFract="0.99469787"
                           y3="8.42992"
                           yFract="0.99880569"
                           z3="8.50113"
                           zFract="0.38258911"/>
                     <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="2.11282"
                           xFract="0.25033412"
                           y3="2.13065"
                           yFract="0.25244668"
                           z3="4.16131"
                           zFract="0.18727768"/>
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                           id="a50"
                           x3="2.03543"
                           xFract="0.24116469"
                           y3="2.05216"
                           yFract="0.24314692"
                           z3="8.47994"
                           zFract="0.38163546"/>
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                           id="a51"
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21767"
                           xFract="0.49972393"
                           y3="2.10767"
                           yFract="0.24972393"
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                           zFract="0.28158506"/>
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                           id="a53"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75364218"
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                           zFract="0.28423942"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.51303318"
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                           yFract="0.99820379"
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                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="8.41484"
                           xFract="0.99701896"
                           y3="6.33603"
                           yFract="0.75071445"
                           z3="8.46805"
                           zFract="0.38110036"/>
                     <atom elementType="Ni"
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                           x3="2.09493"
                           xFract="0.24821445"
                           y3="2.07964"
                           yFract="0.24640284"
                           z3="6.40577"
                           zFract="0.28828848"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="8.42361"
                           xFract="0.99805806"
                           y3="4.18178"
                           yFract="0.49547156"
                           z3="6.37797"
                           zFract="0.28703735"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.33535"
                           xFract="0.75063389"
                           y3="4.21262"
                           yFract="0.49912559"
                           z3="8.5010"
                           zFract="0.38258326"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31481"
                           xFract="0.74820024"
                           y3="0.00616"
                           yFract="0.00072986"
                           z3="4.26045"
                           zFract="0.19173942"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33751"
                           xFract="0.75088981"
                           y3="2.10401"
                           yFract="0.24929028"
                           z3="6.40325"
                           zFract="0.28817507"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11206"
                           xFract="0.25024408"
                           y3="4.20869"
                           yFract="0.49865995"
                           z3="4.26167"
                           zFract="0.19179433"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2326"
                           xFract="0.50149289"
                           y3="6.34062"
                           yFract="0.75125829"
                           z3="8.49283"
                           zFract="0.38221557"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34815"
                           xFract="0.75215047"
                           y3="6.3365"
                           yFract="0.75077014"
                           z3="6.39536"
                           zFract="0.28781998"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00998"
                           xFract="0.00118246"
                           y3="0.03787"
                           yFract="0.00448697"
                           z3="6.40165"
                           zFract="0.28810306"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23919"
                           xFract="0.5022737"
                           y3="2.1020"
                           yFract="0.24905213"
                           z3="4.21973"
                           zFract="0.18990684"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.24433"
                           xFract="0.5028827"
                           y3="6.33101"
                           yFract="0.75011967"
                           z3="4.28379"
                           zFract="0.19278983"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.42037"
                           xFract="0.99767417"
                           y3="2.10469"
                           yFract="0.24937085"
                           z3="4.20377"
                           zFract="0.18918857"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3267"
                           xFract="0.749609"
                           y3="4.20605"
                           yFract="0.49834716"
                           z3="4.25824"
                           zFract="0.19163996"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34572"
                           xFract="0.75186256"
                           y3="0.01089"
                           yFract="0.00129028"
                           z3="8.60042"
                           zFract="0.38705761"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.42172"
                           xFract="0.99783412"
                           y3="2.1024"
                           yFract="0.24909953"
                           z3="8.59686"
                           zFract="0.38689739"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25172"
                           xFract="0.50375829"
                           y3="2.10691"
                           yFract="0.24963389"
                           z3="8.67305"
                           zFract="0.39032628"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.07196"
                           xFract="0.24549289"
                           y3="-0.00618"
                           yFract="-0.00073223"
                           z3="8.68437"
                           zFract="0.39083573"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2084"
                           xFract="0.49862559"
                           y3="0.06291"
                           yFract="0.00745379"
                           z3="6.47345"
                           zFract="0.29133438"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11199"
                           xFract="0.25023578"
                           y3="6.36455"
                           yFract="0.7540936"
                           z3="6.40555"
                           zFract="0.28827858"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.12186"
                           xFract="0.25140521"
                           y3="0.00014"
                           yFract="0.00001659"
                           z3="4.20553"
                           zFract="0.18926778"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08409"
                           xFract="0.24693009"
                           y3="4.19363"
                           yFract="0.49687559"
                           z3="8.47311"
                           zFract="0.38132808"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00118"
                           xFract="0.00013981"
                           y3="6.31393"
                           yFract="0.74809597"
                           z3="4.23203"
                           zFract="0.1904604"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2293"
                           xFract="0.5011019"
                           y3="4.16248"
                           yFract="0.49318483"
                           z3="6.42355"
                           zFract="0.28908866"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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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                           x3="0.00782"
                           xFract="0.00092654"
                           y3="2.10731"
                           yFract="0.24968128"
                           z3="6.24136"
                           zFract="0.28088929"/>
                     <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="2.07873"
                           xFract="0.24629502"
                           y3="0.02523"
                           yFract="0.00298934"
                           z3="6.21889"
                           zFract="0.27987804"/>
                     <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="8.3133"
                           xFract="0.98498815"
                           y3="0.00373"
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a71" 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="8.41541"
                           xFract="0.99708649"
                           y3="6.33517"
                           yFract="0.75061256"
                           z3="8.47123"
                           zFract="0.38124347"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.0934"
                           xFract="0.24803318"
                           y3="2.08093"
                           yFract="0.24655569"
                           z3="6.40676"
                           zFract="0.28833303"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="8.42462"
                           xFract="0.99817773"
                           y3="4.18142"
                           yFract="0.49542891"
                           z3="6.38033"
                           zFract="0.28714356"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.33674"
                           xFract="0.75079858"
                           y3="4.21226"
                           yFract="0.49908294"
                           z3="8.50364"
                           zFract="0.38270207"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32529"
                           xFract="0.74944194"
                           y3="0.00483"
                           yFract="0.00057227"
                           z3="4.25792"
                           zFract="0.19162556"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33885"
                           xFract="0.75104858"
                           y3="2.10454"
                           yFract="0.24935308"
                           z3="6.40574"
                           zFract="0.28828713"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11081"
                           xFract="0.25009597"
                           y3="4.20681"
                           yFract="0.4984372"
                           z3="4.26068"
                           zFract="0.19174977"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23261"
                           xFract="0.50149408"
                           y3="6.34027"
                           yFract="0.75121682"
                           z3="8.49339"
                           zFract="0.38224077"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35055"
                           xFract="0.75243483"
                           y3="6.33574"
                           yFract="0.75068009"
                           z3="6.39734"
                           zFract="0.28790909"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01025"
                           xFract="0.00121445"
                           y3="0.03914"
                           yFract="0.00463744"
                           z3="6.40313"
                           zFract="0.28816967"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23834"
                           xFract="0.50217299"
                           y3="2.10382"
                           yFract="0.24926777"
                           z3="4.21787"
                           zFract="0.18982313"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.24511"
                           xFract="0.50297512"
                           y3="6.32904"
                           yFract="0.74988626"
                           z3="4.28489"
                           zFract="0.19283933"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.42117"
                           xFract="0.99776896"
                           y3="2.10427"
                           yFract="0.24932109"
                           z3="4.20495"
                           zFract="0.18924167"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32693"
                           xFract="0.74963626"
                           y3="4.20457"
                           yFract="0.4981718"
                           z3="4.26135"
                           zFract="0.19177993"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34583"
                           xFract="0.75187559"
                           y3="0.01072"
                           yFract="0.00127014"
                           z3="8.60278"
                           zFract="0.38716382"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.42158"
                           xFract="0.99781754"
                           y3="2.10271"
                           yFract="0.24913626"
                           z3="8.5987"
                           zFract="0.3869802"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25201"
                           xFract="0.50379265"
                           y3="2.10661"
                           yFract="0.24959834"
                           z3="8.67597"
                           zFract="0.3904577"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.07237"
                           xFract="0.24554147"
                           y3="-0.00685"
                           yFract="-0.00081161"
                           z3="8.68698"
                           zFract="0.3909532"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.20783"
                           xFract="0.49855806"
                           y3="0.06443"
                           yFract="0.00763389"
                           z3="6.47622"
                           zFract="0.29145905"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10933"
                           xFract="0.24992062"
                           y3="6.36284"
                           yFract="0.753891"
                           z3="6.4060"
                           zFract="0.28829883"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11954"
                           xFract="0.25113033"
                           y3="0.00236"
                           yFract="0.00027962"
                           z3="4.2058"
                           zFract="0.18927993"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08505"
                           xFract="0.24704384"
                           y3="4.19454"
                           yFract="0.49698341"
                           z3="8.47577"
                           zFract="0.38144779"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00049"
                           xFract="-0.00005806"
                           y3="6.31516"
                           yFract="0.74824171"
                           z3="4.2338"
                           zFract="0.19054005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22862"
                           xFract="0.50102133"
                           y3="4.16215"
                           yFract="0.49314573"
                           z3="6.42341"
                           zFract="0.28908236"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.00806"
                           xFract="0.00095498"
                           y3="2.10845"
                           yFract="0.24981635"
                           z3="6.24415"
                           zFract="0.28101485"/>
                     <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="2.08044"
                           xFract="0.24649763"
                           y3="0.02362"
                           yFract="0.00279858"
                           z3="6.22246"
                           zFract="0.2800387"/>
                     <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="8.30932"
                           xFract="0.98451659"
                           y3="0.00324"
                           yFract="0.00038389"
                           z3="4.24212"
                           zFract="0.19091449"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.39029"
                           xFract="0.99411019"
                           y3="8.42401"
                           yFract="0.99810545"
                           z3="8.50379"
                           zFract="0.38270882"/>
                     <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="2.11214"
                           xFract="0.25025355"
                           y3="2.12842"
                           yFract="0.25218246"
                           z3="4.15334"
                           zFract="0.18691899"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.0373"
                           xFract="0.24138626"
                           y3="2.05037"
                           yFract="0.24293483"
                           z3="8.47497"
                           zFract="0.38141179"/>
                     <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="4.2126"
                           xFract="0.49912322"
                           y3="2.10997"
                           yFract="0.24999645"
                           z3="6.25624"
                           zFract="0.28155896"/>
                     <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="0.75379621"
                           y3="0.00619"
                           yFract="0.00073341"
                           z3="6.30564"
                           zFract="0.28378218"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.51370142"
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                           yFract="0.99824052"
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                           xFract="0.50569905"
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                           yFract="0.0041872"
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                           zFract="0.38746805"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.00151"
                           yFract="0.23714573"
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                           xFract="0.75778555"
                           y3="2.19079"
                           yFract="0.25957227"
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                           zFract="0.38288974"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.9993981"
                           y3="6.33471"
                           yFract="0.75055806"
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                           zFract="0.28858776"/>
                     <atom elementType="O"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.07977"
                           xFract="0.24641825"
                           y3="4.18946"
                           yFract="0.49638152"
                           z3="6.35233"
                           zFract="0.28588344"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                     <atom elementType="O"
                           id="a66"
                           x3="8.42905"
                           xFract="0.99870261"
                           y3="4.2026"
                           yFract="0.49793839"
                           z3="4.25684"
                           zFract="0.19157696"/>
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                           xFract="0.99519431"
                           y3="4.21645"
                           yFract="0.49957938"
                           z3="8.46759"
                           zFract="0.38107966"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.25530332"
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                           yFract="0.74594076"
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                           xFract="0.2467891"
                           y3="6.35248"
                           yFract="0.75266351"
                           z3="8.56214"
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                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
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                     <bond atomRefs2="a38 a75" 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.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="8.41641"
                           xFract="0.99720498"
                           y3="6.33405"
                           yFract="0.75047986"
                           z3="8.4745"
                           zFract="0.38139064"/>
                     <atom elementType="Ni"
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                           x3="2.09243"
                           xFract="0.24791825"
                           y3="2.08192"
                           yFract="0.24667299"
                           z3="6.40841"
                           zFract="0.28840729"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="8.42552"
                           xFract="0.99828436"
                           y3="4.18153"
                           yFract="0.49544194"
                           z3="6.38308"
                           zFract="0.28726733"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.33786"
                           xFract="0.75093128"
                           y3="4.21241"
                           yFract="0.49910071"
                           z3="8.50666"
                           zFract="0.38283798"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33216"
                           xFract="0.75025592"
                           y3="0.00378"
                           yFract="0.00044787"
                           z3="4.25551"
                           zFract="0.1915171"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33976"
                           xFract="0.7511564"
                           y3="2.10443"
                           yFract="0.24934005"
                           z3="6.40757"
                           zFract="0.28836949"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10921"
                           xFract="0.2499064"
                           y3="4.20636"
                           yFract="0.49838389"
                           z3="4.2597"
                           zFract="0.19170567"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23219"
                           xFract="0.50144431"
                           y3="6.33948"
                           yFract="0.75112322"
                           z3="8.49341"
                           zFract="0.38224167"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35281"
                           xFract="0.75270261"
                           y3="6.3352"
                           yFract="0.75061611"
                           z3="6.39939"
                           zFract="0.28800135"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00986"
                           xFract="0.00116825"
                           y3="0.04071"
                           yFract="0.00482346"
                           z3="6.40439"
                           zFract="0.28822637"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23874"
                           xFract="0.50222038"
                           y3="2.10503"
                           yFract="0.24941114"
                           z3="4.21761"
                           zFract="0.18981143"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.24614"
                           xFract="0.50309716"
                           y3="6.32777"
                           yFract="0.74973578"
                           z3="4.28676"
                           zFract="0.19292349"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.42067"
                           xFract="0.99770972"
                           y3="2.10408"
                           yFract="0.24929858"
                           z3="4.20652"
                           zFract="0.18931233"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32733"
                           xFract="0.74968365"
                           y3="4.20228"
                           yFract="0.49790047"
                           z3="4.26557"
                           zFract="0.19196985"/>
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                           id="a25"
                           x3="6.34607"
                           xFract="0.75190403"
                           y3="0.01053"
                           yFract="0.00124763"
                           z3="8.60487"
                           zFract="0.38725788"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.42109"
                           xFract="0.99775948"
                           y3="2.10329"
                           yFract="0.24920498"
                           z3="8.60099"
                           zFract="0.38708326"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25232"
                           xFract="0.50382938"
                           y3="2.10685"
                           yFract="0.24962678"
                           z3="8.67894"
                           zFract="0.39059136"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.07331"
                           xFract="0.24565284"
                           y3="-0.0082"
                           yFract="-0.00097156"
                           z3="8.68992"
                           zFract="0.39108551"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.20743"
                           xFract="0.49851066"
                           y3="0.06619"
                           yFract="0.00784242"
                           z3="6.47825"
                           zFract="0.29155041"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10651"
                           xFract="0.24958649"
                           y3="6.36044"
                           yFract="0.75360664"
                           z3="6.4062"
                           zFract="0.28830783"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11761"
                           xFract="0.25090166"
                           y3="0.00403"
                           yFract="0.00047749"
                           z3="4.20764"
                           zFract="0.18936274"/>
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                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08673"
                           xFract="0.24724289"
                           y3="4.1963"
                           yFract="0.49719194"
                           z3="8.47893"
                           zFract="0.38159001"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.0016"
                           xFract="-0.00018957"
                           y3="6.31619"
                           yFract="0.74836374"
                           z3="4.23628"
                           zFract="0.19065167"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22775"
                           xFract="0.50091825"
                           y3="4.16162"
                           yFract="0.49308294"
                           z3="6.42345"
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                     <bond atomRefs2="a15 a72" order="S"/>
                     <bond atomRefs2="a15 a80" order="S"/>
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                     <bond atomRefs2="a15 a79" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
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                     <bond atomRefs2="a17 a69" order="S"/>
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                     <bond atomRefs2="a17 a68" order="S"/>
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                     <bond atomRefs2="a18 a59" order="S"/>
                     <bond atomRefs2="a18 a76" order="S"/>
                     <bond atomRefs2="a18 a51" order="S"/>
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                     <bond atomRefs2="a19 a56" order="S"/>
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                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a19 a71" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
                     <bond atomRefs2="a20 a46" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a58" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a48" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a71" 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="8.41629"
                           xFract="0.99719076"
                           y3="6.33377"
                           yFract="0.75044668"
                           z3="8.47868"
                           zFract="0.38157876"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09212"
                           xFract="0.24788152"
                           y3="2.08234"
                           yFract="0.24672275"
                           z3="6.41035"
                           zFract="0.2884946"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="8.42599"
                           xFract="0.99834005"
                           y3="4.18096"
                           yFract="0.49537441"
                           z3="6.38522"
                           zFract="0.28736364"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.33896"
                           xFract="0.75106161"
                           y3="4.21182"
                           yFract="0.49903081"
                           z3="8.50938"
                           zFract="0.3829604"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32748"
                           xFract="0.74970142"
                           y3="0.00483"
                           yFract="0.00057227"
                           z3="4.25627"
                           zFract="0.19155131"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33972"
                           xFract="0.75115166"
                           y3="2.10509"
                           yFract="0.24941825"
                           z3="6.41086"
                           zFract="0.28851755"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10839"
                           xFract="0.24980924"
                           y3="4.20457"
                           yFract="0.4981718"
                           z3="4.25948"
                           zFract="0.19169577"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2329"
                           xFract="0.50152844"
                           y3="6.33945"
                           yFract="0.75111967"
                           z3="8.4945"
                           zFract="0.38229073"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35328"
                           xFract="0.75275829"
                           y3="6.33457"
                           yFract="0.75054147"
                           z3="6.40225"
                           zFract="0.28813006"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01095"
                           xFract="0.00129739"
                           y3="0.04079"
                           yFract="0.00483294"
                           z3="6.40888"
                           zFract="0.28842844"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23754"
                           xFract="0.5020782"
                           y3="2.10478"
                           yFract="0.24938152"
                           z3="4.21565"
                           zFract="0.18972322"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.24572"
                           xFract="0.50304739"
                           y3="6.3280"
                           yFract="0.74976303"
                           z3="4.2885"
                           zFract="0.1930018"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.42175"
                           xFract="0.99783768"
                           y3="2.1050"
                           yFract="0.24940758"
                           z3="4.2073"
                           zFract="0.18934743"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32695"
                           xFract="0.74963863"
                           y3="4.20165"
                           yFract="0.49782583"
                           z3="4.26735"
                           zFract="0.19204995"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34556"
                           xFract="0.7518436"
                           y3="0.00994"
                           yFract="0.00117773"
                           z3="8.60808"
                           zFract="0.38740234"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.42166"
                           xFract="0.99782701"
                           y3="2.1028"
                           yFract="0.24914692"
                           z3="8.6032"
                           zFract="0.38718272"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25235"
                           xFract="0.50383294"
                           y3="2.10582"
                           yFract="0.24950474"
                           z3="8.68209"
                           zFract="0.39073312"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.07266"
                           xFract="0.24557583"
                           y3="-0.00796"
                           yFract="-0.00094313"
                           z3="8.69243"
                           zFract="0.39119847"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.20703"
                           xFract="0.49846327"
                           y3="0.06601"
                           yFract="0.00782109"
                           z3="6.48001"
                           zFract="0.29162961"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10557"
                           xFract="0.24947512"
                           y3="6.35996"
                           yFract="0.75354976"
                           z3="6.40685"
                           zFract="0.28833708"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11776"
                           xFract="0.25091943"
                           y3="0.00562"
                           yFract="0.00066588"
                           z3="4.20789"
                           zFract="0.18937399"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08736"
                           xFract="0.24731754"
                           y3="4.1957"
                           yFract="0.49712085"
                           z3="8.48216"
                           zFract="0.38173537"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00318"
                           xFract="-0.00037678"
                           y3="6.3158"
                           yFract="0.74831754"
                           z3="4.23684"
                           zFract="0.19067687"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22716"
                           xFract="0.50084834"
                           y3="4.16112"
                           yFract="0.4930237"
                           z3="6.42424"
                           zFract="0.28911971"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.00839"
                           xFract="0.00099408"
                           y3="2.10939"
                           yFract="0.24992773"
                           z3="6.24905"
                           zFract="0.28123537"/>
                     <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="2.08106"
                           xFract="0.24657109"
                           y3="0.02166"
                           yFract="0.00256635"
                           z3="6.22885"
                           zFract="0.28032628"/>
                     <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="8.30786"
                           xFract="0.9843436"
                           y3="0.00336"
                           yFract="0.0003981"
                           z3="4.24943"
                           zFract="0.19124347"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.38576"
                           xFract="0.99357346"
                           y3="8.42013"
                           yFract="0.99764573"
                           z3="8.50591"
                           zFract="0.38280423"/>
                     <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="2.11139"
                           xFract="0.25016469"
                           y3="2.1266"
                           yFract="0.25196682"
                           z3="4.14844"
                           zFract="0.18669847"/>
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                           x3="2.0384"
                           xFract="0.24151659"
                           y3="2.04974"
                           yFract="0.24286019"
                           z3="8.47574"
                           zFract="0.38144644"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21233"
                           xFract="0.49909123"
                           y3="2.10931"
                           yFract="0.24991825"
                           z3="6.25761"
                           zFract="0.28162061"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75360071"
                           y3="0.00535"
                           yFract="0.00063389"
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                           zFract="0.28363501"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51392062"
                           y3="8.42495"
                           yFract="0.99821682"
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                           zFract="0.19016877"/>
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                           xFract="0.50608886"
                           y3="0.03402"
                           yFract="0.00403081"
                           z3="8.61116"
                           zFract="0.38754095"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.32778"
                           xFract="0.74973697"
                           y3="2.00192"
                           yFract="0.23719431"
                           z3="4.25221"
                           zFract="0.19136859"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.39386"
                           xFract="0.75756635"
                           y3="2.19144"
                           yFract="0.25964929"
                           z3="8.51098"
                           zFract="0.3830324"/>
                     <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"
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                           x3="8.43465"
                           xFract="0.99936611"
                           y3="6.33323"
                           yFract="0.7503827"
                           z3="6.41657"
                           zFract="0.28877453"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.10">
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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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                           yFract="0.75033531"
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                           y3="2.08343"
                           yFract="0.2468519"
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                           yFract="0.4952737"
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                           y3="4.2200"
                           yFract="0.5000"
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                           yFract="0.00071327"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
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                           z3="2.10979"
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                           y3="2.1061"
                           yFract="0.24953791"
                           z3="6.4169"
                           zFract="0.28878938"/>
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                           x3="2.10638"
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                           y3="4.20153"
                           yFract="0.49781161"
                           z3="4.25869"
                           zFract="0.19166022"/>
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                           xFract="0.50163863"
                           y3="6.33904"
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                           yFract="0.0000"
                           z3="0.0000"
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                           y3="6.33334"
                           yFract="0.75039573"
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                           x3="0.0125"
                           xFract="0.00148104"
                           y3="0.04162"
                           yFract="0.00493128"
                           z3="6.41655"
                           zFract="0.28877363"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50187559"
                           y3="2.10492"
                           yFract="0.2493981"
                           z3="4.21243"
                           zFract="0.18957831"/>
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                           xFract="0.50302251"
                           y3="6.32781"
                           yFract="0.74974052"
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                           zFract="0.19316382"/>
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                           y3="2.10637"
                           yFract="0.24956991"
                           z3="4.20923"
                           zFract="0.18943429"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="2.10979"
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                           y3="4.19964"
                           yFract="0.49758768"
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                           y3="2.10226"
                           yFract="0.24908294"
                           z3="8.60771"
                           zFract="0.38738569"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.10429"
                           yFract="0.24932346"
                           z3="8.68841"
                           zFract="0.39101755"/>
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                           x3="2.07203"
                           xFract="0.24550118"
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                           yFract="-0.00096682"
                           z3="8.69772"
                           zFract="0.39143654"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.49836848"
                           y3="0.06649"
                           yFract="0.00787796"
                           z3="6.48368"
                           zFract="0.29179478"/>
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                           y3="6.35813"
                           yFract="0.75333294"
                           z3="6.40798"
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                     <bond atomRefs2="a27 a61" order="S"/>
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                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
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                     <bond atomRefs2="a29 a50" order="S"/>
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                     <bond atomRefs2="a31 a44" order="S"/>
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                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
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                     <bond atomRefs2="a33 a43" order="S"/>
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                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a71" 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="8.41621"
                           xFract="0.99718128"
                           y3="6.3311"
                           yFract="0.75013033"
                           z3="8.50088"
                           zFract="0.38257786"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09392"
                           xFract="0.24809479"
                           y3="2.08019"
                           yFract="0.24646801"
                           z3="6.4257"
                           zFract="0.28918542"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="8.42594"
                           xFract="0.99833412"
                           y3="4.18088"
                           yFract="0.49536493"
                           z3="6.40009"
                           zFract="0.28803285"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="6.34119"
                           xFract="0.75132583"
                           y3="4.21037"
                           yFract="0.498859"
                           z3="8.52564"
                           zFract="0.38369217"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32666"
                           xFract="0.74960427"
                           y3="0.00566"
                           yFract="0.00067062"
                           z3="4.27022"
                           zFract="0.19217912"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33655"
                           xFract="0.75077607"
                           y3="2.10468"
                           yFract="0.24936967"
                           z3="6.42727"
                           zFract="0.28925608"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10587"
                           xFract="0.24951066"
                           y3="4.20269"
                           yFract="0.49794905"
                           z3="4.26181"
                           zFract="0.19180063"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23444"
                           xFract="0.5017109"
                           y3="6.33708"
                           yFract="0.75083886"
                           z3="8.50514"
                           zFract="0.38276958"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35324"
                           xFract="0.75275355"
                           y3="6.33278"
                           yFract="0.75032938"
                           z3="6.41831"
                           zFract="0.28885284"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01241"
                           xFract="0.00147038"
                           y3="0.0381"
                           yFract="0.00451422"
                           z3="6.4292"
                           zFract="0.28934293"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23691"
                           xFract="0.50200355"
                           y3="2.10406"
                           yFract="0.24929621"
                           z3="4.21534"
                           zFract="0.18970927"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.24502"
                           xFract="0.50296445"
                           y3="6.32898"
                           yFract="0.74987915"
                           z3="4.30086"
                           zFract="0.19355806"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.42229"
                           xFract="0.99790166"
                           y3="2.10473"
                           yFract="0.24937559"
                           z3="4.21462"
                           zFract="0.18967687"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3254"
                           xFract="0.74945498"
                           y3="4.19852"
                           yFract="0.49745498"
                           z3="4.27754"
                           zFract="0.19250855"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34219"
                           xFract="0.75144431"
                           y3="0.0053"
                           yFract="0.00062796"
                           z3="8.62687"
                           zFract="0.38824797"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.42349"
                           xFract="0.99804384"
                           y3="2.10059"
                           yFract="0.24888507"
                           z3="8.61809"
                           zFract="0.38785284"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25238"
                           xFract="0.50383649"
                           y3="2.10193"
                           yFract="0.24904384"
                           z3="8.7005"
                           zFract="0.39156166"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.0690"
                           xFract="0.24514218"
                           y3="-0.0091"
                           yFract="-0.0010782"
                           z3="8.70749"
                           zFract="0.39187624"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.20592"
                           xFract="0.49833175"
                           y3="0.06397"
                           yFract="0.00757938"
                           z3="6.4903"
                           zFract="0.29209271"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10118"
                           xFract="0.24895498"
                           y3="6.35749"
                           yFract="0.75325711"
                           z3="6.41368"
                           zFract="0.28864446"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11452"
                           xFract="0.25053555"
                           y3="0.00777"
                           yFract="0.00092062"
                           z3="4.21634"
                           zFract="0.18975428"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09247"
                           xFract="0.24792299"
                           y3="4.19314"
                           yFract="0.49681754"
                           z3="8.50314"
                           zFract="0.38267957"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00928"
                           xFract="-0.00109953"
                           y3="6.31778"
                           yFract="0.74855213"
                           z3="4.24174"
                           zFract="0.19089739"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22394"
                           xFract="0.50046682"
                           y3="4.15834"
                           yFract="0.49269431"
                           z3="6.43346"
                           zFract="0.28953465"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.00564"
                           xFract="0.00066825"
                           y3="2.10903"
                           yFract="0.24988507"
                           z3="6.26326"
                           zFract="0.28187489"/>
                     <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="2.08363"
                           xFract="0.24687559"
                           y3="0.01872"
                           yFract="0.00221801"
                           z3="6.24487"
                           zFract="0.28104725"/>
                     <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="8.31238"
                           xFract="0.98487915"
                           y3="0.00635"
                           yFract="0.00075237"
                           z3="4.26688"
                           zFract="0.1920288"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.37267"
                           xFract="0.99202251"
                           y3="8.41164"
                           yFract="0.99663981"
                           z3="8.52041"
                           zFract="0.3834568"/>
                     <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="2.10834"
                           xFract="0.24980332"
                           y3="2.12322"
                           yFract="0.25156635"
                           z3="4.14318"
                           zFract="0.18646175"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.04063"
                           xFract="0.24178081"
                           y3="2.04722"
                           yFract="0.24256161"
                           z3="8.49162"
                           zFract="0.38216112"/>
                     <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="4.21064"
                           xFract="0.498891"
                           y3="2.10947"
                           yFract="0.2499372"
                           z3="6.26084"
                           zFract="0.28176598"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.35587"
                           xFract="0.75306517"
                           y3="0.00286"
                           yFract="0.00033886"
                           z3="6.30593"
                           zFract="0.28379523"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.33987"
                           xFract="0.51420261"
                           y3="8.42426"
                           yFract="0.99813507"
                           z3="4.22832"
                           zFract="0.19029343"/>
                     <atom elementType="O"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">0.006 0.001 -0.001 0.008 0.015 0.003 -0.001 0.008 0.010 0.002 0.001 0.000 0.004 0.004 -0.000 0.001 0.001 -0.000 0.001 -0.000 -0.000 0.001 0.011 -0.004 0.013 0.010 0.011 -0.003 -0.002 -0.004 -0.001 0.004 -0.003 -0.004 -0.002 0.009 0.001 -0.002 0.003 -0.004 0.004 0.010 0.007 0.005 0.008 -0.000 0.003 0.005 0.006 0.006 0.002 0.004 0.004 -0.003 0.007 -0.002 0.002 0.011 -0.001 0.002 0.004 0.010 0.008 0.009 0.004 0.007 0.010 0.005 0.001 0.005 0.006 0.001 0.005 0.009 0.006 0.003 0.005 0.011 -0.001 0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.009 0.004 -0.002 0.008 0.009 0.009 0.003 0.010 0.012 -0.001 0.002 0.002 0.003 0.003 -0.000 0.003 0.002 0.000 0.001 0.000 0.001 -0.002 0.006 0.002 0.003 0.006 0.006 -0.003 -0.002 -0.003 -0.000 0.005 0.001 -0.004 0.004 0.006 0.003 -0.001 0.005 -0.001 0.070 0.143 0.117 0.058 0.202 0.040 0.012 0.102 0.044 0.110 0.006 0.056 0.137 -0.035 0.087 -0.004 0.028 0.197 0.032 -0.016 0.093 0.157 0.128 0.109 0.068 0.105 0.095 0.047 0.015 0.053 0.105 0.012 0.149 0.169 0.028 0.049 0.050 0.125 0.023 0.025</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.283 1.478 1.531 0.398 1.274 1.068 -0.695 1.429 1.288 1.085 0.001 0.001 0.001 0.001 -0.000 0.001 0.001 0.000 0.001 0.000 0.095 0.329 0.081 0.358 -0.156 -0.255 0.068 0.285 0.242 0.611 0.001 0.007 0.016 -0.000 0.023 0.001 0.010 0.006 0.007 0.010 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">1.299 1.483 1.528 0.414 1.298 1.080 -0.693 1.447 1.310 1.085 0.005 0.004 0.007 0.008 -0.001 0.006 0.005 0.000 0.003 0.000 0.095 0.327 0.098 0.356 -0.140 -0.239 0.084 0.279 0.238 0.604 0.001 0.016 0.015 -0.008 0.025 0.016 0.015 0.003 0.015 0.005 0.074 0.154 0.123 0.063 0.210 0.039 0.015 0.108 0.050 0.117 0.008 0.060 0.141 -0.038 0.094 -0.006 0.029 0.208 0.031 -0.014 0.096 0.167 0.136 0.119 0.072 0.112 0.104 0.052 0.016 0.058 0.112 0.013 0.154 0.178 0.033 0.051 0.055 0.136 0.022 0.030</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.288</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.103</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.885</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">15.276</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.10353798</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.09195293</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-423.09774546</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.1956</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2598418E-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="8.41672"
                        xFract="0.99724171"
                        y3="6.33064"
                        yFract="0.75007583"
                        z3="8.50164"
                        zFract="0.38261206"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.09389"
                        xFract="0.24809123"
                        y3="2.08016"
                        yFract="0.24646445"
                        z3="6.42765"
                        zFract="0.28927318"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.42559"
                        xFract="0.99829265"
                        y3="4.18112"
                        yFract="0.49539336"
                        z3="6.40197"
                        zFract="0.28811746"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <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="6.34068"
                        xFract="0.7512654"
                        y3="4.21007"
                        yFract="0.49882346"
                        z3="8.52692"
                        zFract="0.38374977"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.32769"
                        xFract="0.7497263"
                        y3="0.00515"
                        yFract="0.00061019"
                        z3="4.26983"
                        zFract="0.19216157"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="6.33598"
                        xFract="0.75070853"
                        y3="2.10388"
                        yFract="0.24927488"
                        z3="6.42761"
                        zFract="0.28927138"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.10695"
                        xFract="0.24963863"
                        y3="4.2040"
                        yFract="0.49810427"
                        z3="4.26431"
                        zFract="0.19191314"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.23288"
                        xFract="0.50152607"
                        y3="6.33673"
                        yFract="0.75079739"
                        z3="8.50898"
                        zFract="0.38294239"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="6.35203"
                        xFract="0.75261019"
                        y3="6.33249"
                        yFract="0.75029502"
                        z3="6.41879"
                        zFract="0.28887444"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.01091"
                        xFract="0.00129265"
                        y3="0.03753"
                        yFract="0.00444668"
                        z3="6.42881"
                        zFract="0.28932538"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.23757"
                        xFract="0.50208175"
                        y3="2.10347"
                        yFract="0.2492263"
                        z3="4.21836"
                        zFract="0.18984518"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.24513"
                        xFract="0.50297749"
                        y3="6.32906"
                        yFract="0.74988863"
                        z3="4.29999"
                        zFract="0.1935189"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="8.42123"
                        xFract="0.99777607"
                        y3="2.10404"
                        yFract="0.24929384"
                        z3="4.21643"
                        zFract="0.18975833"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.32555"
                        xFract="0.74947275"
                        y3="4.19954"
                        yFract="0.49757583"
                        z3="4.2769"
                        zFract="0.19247975"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.34258"
                        xFract="0.75149052"
                        y3="0.00485"
                        yFract="0.00057464"
                        z3="8.62899"
                        zFract="0.38834338"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.42281"
                        xFract="0.99796327"
                        y3="2.10101"
                        yFract="0.24893483"
                        z3="8.61965"
                        zFract="0.38792304"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.25271"
                        xFract="0.50387559"
                        y3="2.10212"
                        yFract="0.24906635"
                        z3="8.70147"
                        zFract="0.39160531"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.06846"
                        xFract="0.2450782"
                        y3="-0.01008"
                        yFract="-0.00119431"
                        z3="8.70888"
                        zFract="0.39193879"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="4.20627"
                        xFract="0.49837322"
                        y3="0.06377"
                        yFract="0.00755569"
                        z3="6.49105"
                        zFract="0.29212646"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="2.1019"
                        xFract="0.24904028"
                        y3="6.35714"
                        yFract="0.75321564"
                        z3="6.41756"
                        zFract="0.28881908"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="2.11443"
                        xFract="0.25052488"
                        y3="0.00601"
                        yFract="0.00071209"
                        z3="4.21738"
                        zFract="0.18980108"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.09206"
                        xFract="0.24787441"
                        y3="4.19307"
                        yFract="0.49680924"
                        z3="8.50398"
                        zFract="0.38271737"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="-0.00783"
                        xFract="-0.00092773"
                        y3="6.31791"
                        yFract="0.74856754"
                        z3="4.24201"
                        zFract="0.19090954"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="4.22384"
                        xFract="0.50045498"
                        y3="4.15828"
                        yFract="0.4926872"
                        z3="6.43628"
                        zFract="0.28966157"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <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="0.00647"
                        xFract="0.00076659"
                        y3="2.10875"
                        yFract="0.2498519"
                        z3="6.26527"
                        zFract="0.28196535"/>
                  <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="2.0842"
                        xFract="0.24694313"
                        y3="0.01893"
                        yFract="0.00224289"
                        z3="6.24482"
                        zFract="0.281045"/>
                  <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="8.31248"
                        xFract="0.984891"
                        y3="0.00481"
                        yFract="0.00056991"
                        z3="4.26609"
                        zFract="0.19199325"/>
                  <atom elementType="O"
                        id="a47"
                        x3="8.37259"
                        xFract="0.99201303"
                        y3="8.41231"
                        yFract="0.99671919"
                        z3="8.52395"
                        zFract="0.38361611"/>
                  <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="2.10921"
                        xFract="0.2499064"
                        y3="2.12354"
                        yFract="0.25160427"
                        z3="4.1460"
                        zFract="0.18658866"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.04093"
                        xFract="0.24181635"
                        y3="2.04506"
                        yFract="0.24230569"
                        z3="8.49484"
                        zFract="0.38230603"/>
                  <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="4.21011"
                        xFract="0.4988282"
                        y3="2.10869"
                        yFract="0.24984479"
                        z3="6.26246"
                        zFract="0.28183888"/>
                  <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="6.35615"
                        xFract="0.75309834"
                        y3="0.00347"
                        yFract="0.00041114"
                        z3="6.31063"
                        zFract="0.28400675"/>
                  <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="4.33815"
                        xFract="0.51399882"
                        y3="8.42388"
                        yFract="0.99809005"
                        z3="4.22893"
                        zFract="0.19032088"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.2874"
                        xFract="0.50798578"
                        y3="0.02995"
                        yFract="0.00354858"
                        z3="8.62502"
                        zFract="0.38816472"/>
                  <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="6.32842"
                        xFract="0.7498128"
                        y3="2.00778"
                        yFract="0.23788863"
                        z3="4.26124"
                        zFract="0.19177498"/>
                  <atom elementType="O"
                        id="a60"
                        x3="6.3926"
                        xFract="0.75741706"
                        y3="2.1916"
                        yFract="0.25966825"
                        z3="8.53103"
                        zFract="0.38393474"/>
                  <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="8.43261"
                        xFract="0.99912441"
                        y3="6.33215"
                        yFract="0.75025474"
                        z3="6.43654"
                        zFract="0.28967327"/>
                  <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="2.07861"
                        xFract="0.24628081"
                        y3="4.18752"
                        yFract="0.49615166"
                        z3="6.36307"
                        zFract="0.28636679"/>
                  <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="8.42792"
                        xFract="0.99856872"
                        y3="4.2032"
                        yFract="0.49800948"
                        z3="4.26668"
                        zFract="0.1920198"/>
                  <atom elementType="O"
                        id="a67"
                        x3="8.41456"
                        xFract="0.99698578"
                        y3="4.22782"
                        yFract="0.50092654"
                        z3="8.5013"
                        zFract="0.38259676"/>
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         </module>
      </module>
   </module>
</module>
