<?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">6.2.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">16May21 (build Jun 30 2023 17:28:47) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        y3="6.32960197"
                        yFract="0.74995284"
                        z3="9.58615196"
                        zFract="0.43141998"/>
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                        id="a2"
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                        xFract="0.49793374"
                        y3="4.19820809"
                        yFract="0.49741802"
                        z3="6.35839143"
                        zFract="0.28615623"/>
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                        id="a3"
                        x3="6.36137621"
                        xFract="0.75371756"
                        y3="0.02456631"
                        yFract="0.0029107"
                        z3="4.23255137"
                        zFract="0.19048386"/>
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                        id="a4"
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                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a5"
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        y3="0.01816744"
                        yFract="0.00215254"
                        z3="6.31706956"
                        zFract="0.28429656"/>
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                        id="a9"
                        x3="8.426338"
                        xFract="0.99838128"
                        y3="2.11784017"
                        yFract="0.25092893"
                        z3="4.16987675"
                        zFract="0.18766322"/>
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                        id="a10"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.7492755"
                        y3="4.18622785"
                        yFract="0.49599856"
                        z3="8.49252"
                        zFract="0.38220162"/>
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                        xFract="0.25237136"
                        y3="4.2125295"
                        yFract="0.49911487"
                        z3="4.20751787"
                        zFract="0.18935724"/>
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                        xFract="0.2476088"
                        y3="2.07146017"
                        yFract="0.24543367"
                        z3="6.32144335"
                        zFract="0.2844934"/>
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                        xFract="0.75190678"
                        y3="0.03044511"
                        yFract="0.00360724"
                        z3="8.47956351"
                        zFract="0.38161852"/>
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                        zFract="0.28484912"/>
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                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
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                        zFract="0.0000"/>
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                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="6.33082054"
                        yFract="0.75009722"
                        z3="8.43594077"
                        zFract="0.3796553"/>
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                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.49907374"
                        y3="2.07971466"
                        yFract="0.24641169"
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                        zFract="0.18925514"/>
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                        zFract="0.38599881"/>
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                        zFract="0.28727799"/>
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                        y3="6.35436982"
                        yFract="0.75288742"
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                        zFract="0.18846262"/>
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                        zFract="0.09495"/>
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                        xFract="0.25361808"
                        y3="0.02930883"
                        yFract="0.00347261"
                        z3="4.14019794"
                        zFract="0.18632754"/>
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                        id="a28"
                        x3="2.10213957"
                        xFract="0.24906867"
                        y3="6.34680944"
                        yFract="0.75199164"
                        z3="6.36600045"
                        zFract="0.28649867"/>
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                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.1100"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="4.16988"
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                           yFract="0.7500"
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                           y3="4.18623"
                           yFract="0.49599882"
                           z3="8.49252"
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                           yFract="0.49911493"
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                           y3="2.07146"
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                           z3="6.32144"
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                           yFract="0.00360782"
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                           yFract="0.00147038"
                           z3="6.32935"
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                           yFract="0.7500"
                           z3="0.0000"
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                           z3="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="8.43594"
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                           yFract="0.24641114"
                           z3="4.20525"
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                           yFract="0.99996209"
                           z3="8.57689"
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                           yFract="0.75288744"
                           z3="4.18764"
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                           yFract="0.00347275"
                           z3="4.1402"
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                           y3="6.34681"
                           yFract="0.75199171"
                           z3="6.3660"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.7500"
                           z3="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.32268"
                           xFract="0.7491327"
                           y3="6.33081"
                           yFract="0.75009597"
                           z3="9.58339"
                           zFract="0.43129568"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2016"
                           xFract="0.49781991"
                           y3="4.19423"
                           yFract="0.49694668"
                           z3="6.35364"
                           zFract="0.28594239"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36115"
                           xFract="0.75369076"
                           y3="0.02477"
                           yFract="0.00293483"
                           z3="4.22571"
                           zFract="0.19017597"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03217"
                           xFract="0.00381161"
                           y3="0.02124"
                           yFract="0.00251659"
                           z3="6.30753"
                           zFract="0.28386724"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42738"
                           xFract="0.99850474"
                           y3="2.11697"
                           yFract="0.25082583"
                           z3="4.16859"
                           zFract="0.18760531"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32537"
                           xFract="0.74945142"
                           y3="4.10888"
                           yFract="0.48683412"
                           z3="8.45918"
                           zFract="0.38070117"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12983"
                           xFract="0.25234953"
                           y3="4.21358"
                           yFract="0.49923934"
                           z3="4.20371"
                           zFract="0.18918587"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08806"
                           xFract="0.24740047"
                           y3="2.07023"
                           yFract="0.24528791"
                           z3="6.31594"
                           zFract="0.28424572"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3487"
                           xFract="0.75221564"
                           y3="0.10718"
                           yFract="0.01269905"
                           z3="8.44524"
                           zFract="0.38007381"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19235"
                           xFract="0.49672393"
                           y3="0.01694"
                           yFract="0.00200711"
                           z3="6.31803"
                           zFract="0.28433978"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.12142"
                           xFract="0.48831991"
                           y3="6.33518"
                           yFract="0.75061374"
                           z3="8.40388"
                           zFract="0.37821242"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21235"
                           xFract="0.4990936"
                           y3="2.08277"
                           yFract="0.2467737"
                           z3="4.20164"
                           zFract="0.18909271"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11762"
                           xFract="0.25090284"
                           y3="8.43757"
                           yFract="0.99971209"
                           z3="8.57874"
                           zFract="0.38608191"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30099"
                           xFract="0.7465628"
                           y3="2.09998"
                           yFract="0.2488128"
                           z3="6.37872"
                           zFract="0.28707111"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01317"
                           xFract="0.00156043"
                           y3="6.35548"
                           yFract="0.75301896"
                           z3="4.17933"
                           zFract="0.18808866"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14047"
                           xFract="0.25361019"
                           y3="0.02809"
                           yFract="0.0033282"
                           z3="4.14087"
                           zFract="0.18635779"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1028"
                           xFract="0.24914692"
                           y3="6.35224"
                           yFract="0.75263507"
                           z3="6.36344"
                           zFract="0.28638344"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30928"
                           xFract="0.74754502"
                           y3="4.20823"
                           yFract="0.49860545"
                           z3="4.24908"
                           zFract="0.19122772"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0985"
                           xFract="0.01167062"
                           y3="6.35112"
                           yFract="0.75250237"
                           z3="8.43745"
                           zFract="0.37972322"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33585"
                           xFract="0.75069313"
                           y3="6.35349"
                           yFract="0.75278318"
                           z3="6.29915"
                           zFract="0.2834901"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12425"
                           xFract="0.25168839"
                           y3="4.20131"
                           yFract="0.49778555"
                           z3="8.43461"
                           zFract="0.37959541"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2392"
                           xFract="0.50227488"
                           y3="2.08815"
                           yFract="0.24741114"
                           z3="8.4935"
                           zFract="0.38224572"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21467"
                           xFract="0.49936848"
                           y3="6.33723"
                           yFract="0.75085664"
                           z3="4.22858"
                           zFract="0.19030513"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.42193"
                           xFract="0.997859"
                           y3="2.08772"
                           yFract="0.24736019"
                           z3="8.52065"
                           zFract="0.3834676"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01722"
                           xFract="0.00204028"
                           y3="4.22369"
                           yFract="0.5004372"
                           z3="6.31939"
                           zFract="0.28440099"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.41612"
                           xFract="0.99717062"
                           y3="2.10447"
                           yFract="0.24934479"
                           z3="6.23265"
                           zFract="0.2804973"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11741"
                           xFract="0.25087796"
                           y3="0.02502"
                           yFract="0.00296445"
                           z3="6.11994"
                           zFract="0.27542484"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.31942"
                           xFract="0.98571327"
                           y3="0.16361"
                           yFract="0.01938507"
                           z3="4.24449"
                           zFract="0.19102115"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01188"
                           xFract="-0.00140758"
                           y3="8.40773"
                           yFract="0.99617654"
                           z3="8.44674"
                           zFract="0.38014131"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="1.95486"
                           xFract="0.23161848"
                           y3="2.15088"
                           yFract="0.2548436"
                           z3="4.19278"
                           zFract="0.18869397"/>
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                           xFract="0.24464218"
                           y3="2.07865"
                           yFract="0.24628555"
                           z3="8.45566"
                           zFract="0.38054275"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4972346"
                           y3="2.1070"
                           yFract="0.24964455"
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                           zFract="0.28594149"/>
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                           xFract="0.7500"
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                           yFract="0.0000"
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                           yFract="0.2500"
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                           yFract="0.25005213"
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                           xFract="0.0000"
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                           xFract="0.98915758"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.25418483"
                           y3="4.16168"
                           yFract="0.49309005"
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                           xFract="0.0000"
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                     <bond atomRefs2="a36 a68" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
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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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                           xFract="0.74977844"
                           y3="6.33203"
                           yFract="0.75024052"
                           z3="9.66218"
                           zFract="0.43484158"/>
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                           xFract="0.49788744"
                           y3="4.19282"
                           yFract="0.49677962"
                           z3="6.35294"
                           zFract="0.28591089"/>
                     <atom elementType="Ni"
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                           xFract="0.75366351"
                           y3="0.02615"
                           yFract="0.00309834"
                           z3="4.22175"
                           zFract="0.18999775"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.03293"
                           xFract="0.00390166"
                           y3="0.02218"
                           yFract="0.00262796"
                           z3="6.30302"
                           zFract="0.28366427"/>
                     <atom elementType="Ni"
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                           x3="8.42787"
                           xFract="0.9985628"
                           y3="2.11681"
                           yFract="0.25080687"
                           z3="4.16818"
                           zFract="0.18758686"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32614"
                           xFract="0.74954265"
                           y3="4.06615"
                           yFract="0.48177133"
                           z3="8.43914"
                           zFract="0.37979928"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12976"
                           xFract="0.25234123"
                           y3="4.21425"
                           yFract="0.49931872"
                           z3="4.20171"
                           zFract="0.18909586"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08691"
                           xFract="0.24726422"
                           y3="2.06983"
                           yFract="0.24524052"
                           z3="6.31296"
                           zFract="0.28411161"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34951"
                           xFract="0.75231161"
                           y3="0.14964"
                           yFract="0.01772986"
                           z3="8.42375"
                           zFract="0.37910666"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19134"
                           xFract="0.49660427"
                           y3="0.0189"
                           yFract="0.00223934"
                           z3="6.31281"
                           zFract="0.28410486"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a20"
                           x3="4.07649"
                           xFract="0.48299645"
                           y3="6.33788"
                           yFract="0.75093365"
                           z3="8.38587"
                           zFract="0.37740189"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21258"
                           xFract="0.49912085"
                           y3="2.08495"
                           yFract="0.24703199"
                           z3="4.19922"
                           zFract="0.1889838"/>
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                           x3="2.1178"
                           xFract="0.25092417"
                           y3="8.43831"
                           yFract="0.99979976"
                           z3="8.58044"
                           zFract="0.38615842"/>
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                           id="a24"
                           x3="6.30119"
                           xFract="0.74658649"
                           y3="2.09924"
                           yFract="0.24872512"
                           z3="6.37348"
                           zFract="0.28683528"/>
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                           xFract="0.00184834"
                           y3="6.35643"
                           yFract="0.75313152"
                           z3="4.17471"
                           zFract="0.18788074"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.14057"
                           xFract="0.25362204"
                           y3="0.02683"
                           yFract="0.00317891"
                           z3="4.14155"
                           zFract="0.18638839"/>
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                           id="a28"
                           x3="2.10362"
                           xFract="0.24924408"
                           y3="6.35603"
                           yFract="0.75308412"
                           z3="6.35938"
                           zFract="0.28620072"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="6.3088"
                           xFract="0.74748815"
                           y3="4.20642"
                           yFract="0.498391"
                           z3="4.2448"
                           zFract="0.1910351"/>
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                           x3="0.15241"
                           xFract="0.01805806"
                           y3="6.35425"
                           yFract="0.75287322"
                           z3="8.41808"
                           zFract="0.37885149"/>
                     <atom elementType="Zn"
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                           xFract="0.75073104"
                           y3="6.35484"
                           yFract="0.75294313"
                           z3="6.24483"
                           zFract="0.28104545"/>
                     <atom elementType="Zn"
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                           x3="2.12326"
                           xFract="0.25157109"
                           y3="4.20059"
                           yFract="0.49770024"
                           z3="8.43125"
                           zFract="0.37944419"/>
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                           x3="4.2341"
                           xFract="0.50167062"
                           y3="2.08485"
                           yFract="0.24702014"
                           z3="8.48926"
                           zFract="0.38205491"/>
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                           x3="4.21181"
                           xFract="0.49902962"
                           y3="6.33813"
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                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
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                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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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                           id="a1"
                           x3="6.3286"
                           xFract="0.74983412"
                           y3="6.33194"
                           yFract="0.75022986"
                           z3="9.66055"
                           zFract="0.43476823"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20374"
                           xFract="0.49807346"
                           y3="4.19427"
                           yFract="0.49695142"
                           z3="6.35611"
                           zFract="0.28605356"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36067"
                           xFract="0.75363389"
                           y3="0.0276"
                           yFract="0.00327014"
                           z3="4.2220"
                           zFract="0.190009"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03129"
                           xFract="0.00370735"
                           y3="0.02079"
                           yFract="0.00246327"
                           z3="6.30514"
                           zFract="0.28375968"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42776"
                           xFract="0.99854976"
                           y3="2.11734"
                           yFract="0.25086967"
                           z3="4.16876"
                           zFract="0.18761296"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32603"
                           xFract="0.74952962"
                           y3="4.07207"
                           yFract="0.48247275"
                           z3="8.43994"
                           zFract="0.37983528"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12985"
                           xFract="0.2523519"
                           y3="4.21423"
                           yFract="0.49931635"
                           z3="4.20228"
                           zFract="0.18912151"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08688"
                           xFract="0.24726066"
                           y3="2.07034"
                           yFract="0.24530095"
                           z3="6.31355"
                           zFract="0.28413816"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3485"
                           xFract="0.75219194"
                           y3="0.1441"
                           yFract="0.01707346"
                           z3="8.42383"
                           zFract="0.37911026"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.1931"
                           xFract="0.4968128"
                           y3="0.01774"
                           yFract="0.0021019"
                           z3="6.31516"
                           zFract="0.28421062"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.08445"
                           xFract="0.48393957"
                           y3="6.33795"
                           yFract="0.75094194"
                           z3="8.38831"
                           zFract="0.3775117"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21269"
                           xFract="0.49913389"
                           y3="2.0853"
                           yFract="0.24707346"
                           z3="4.19914"
                           zFract="0.1889802"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11851"
                           xFract="0.25100829"
                           y3="0.00084"
                           yFract="0.00009953"
                           z3="8.58133"
                           zFract="0.38619847"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30101"
                           xFract="0.74656517"
                           y3="2.09932"
                           yFract="0.2487346"
                           z3="6.37037"
                           zFract="0.28669532"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0171"
                           xFract="0.00202607"
                           y3="6.35667"
                           yFract="0.75315995"
                           z3="4.1754"
                           zFract="0.18791179"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14085"
                           xFract="0.25365521"
                           y3="0.0261"
                           yFract="0.00309242"
                           z3="4.14194"
                           zFract="0.18640594"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10417"
                           xFract="0.24930924"
                           y3="6.3566"
                           yFract="0.75315166"
                           z3="6.35616"
                           zFract="0.28605581"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30851"
                           xFract="0.74745379"
                           y3="4.2049"
                           yFract="0.4982109"
                           z3="4.2453"
                           zFract="0.19105761"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.14662"
                           xFract="0.01737204"
                           y3="6.35343"
                           yFract="0.75277607"
                           z3="8.41672"
                           zFract="0.37879028"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33539"
                           xFract="0.75063863"
                           y3="6.35461"
                           yFract="0.75291588"
                           z3="6.24568"
                           zFract="0.28108371"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12337"
                           xFract="0.25158412"
                           y3="4.19785"
                           yFract="0.49737559"
                           z3="8.43213"
                           zFract="0.3794838"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23112"
                           xFract="0.50131754"
                           y3="2.08436"
                           yFract="0.24696209"
                           z3="8.49017"
                           zFract="0.38209586"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20996"
                           xFract="0.49881043"
                           y3="6.33835"
                           yFract="0.75098934"
                           z3="4.22303"
                           zFract="0.19005536"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.4303"
                           xFract="0.99885071"
                           y3="2.08537"
                           yFract="0.24708175"
                           z3="8.51722"
                           zFract="0.38331323"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0185"
                           xFract="0.00219194"
                           y3="4.22226"
                           yFract="0.50026777"
                           z3="6.31356"
                           zFract="0.28413861"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.41673"
                           xFract="0.99724289"
                           y3="2.10479"
                           yFract="0.2493827"
                           z3="6.24082"
                           zFract="0.28086499"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.11881"
                           xFract="0.25104384"
                           y3="0.02171"
                           yFract="0.00257227"
                           z3="6.12343"
                           zFract="0.27558191"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.98651659"
                           y3="0.16541"
                           yFract="0.01959834"
                           z3="4.24571"
                           zFract="0.19107606"/>
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                           xFract="-0.00383531"
                           y3="8.39561"
                           yFract="0.99474052"
                           z3="8.45942"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23162085"
                           y3="2.15514"
                           yFract="0.25534834"
                           z3="4.19505"
                           zFract="0.18879613"/>
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                           xFract="0.24441825"
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                           yFract="0.24780213"
                           z3="8.4595"
                           zFract="0.38071557"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49712204"
                           y3="2.10509"
                           yFract="0.24941825"
                           z3="6.36359"
                           zFract="0.28639019"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75028199"
                           y3="0.02783"
                           yFract="0.00329739"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.52002488"
                           y3="0.00027"
                           yFract="0.00003199"
                           z3="4.25858"
                           zFract="0.19165527"/>
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                           xFract="0.50789455"
                           y3="8.40082"
                           yFract="0.99535782"
                           z3="8.47379"
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                     <atom elementType="O"
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                           x3="6.3300"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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="H"
                           id="a1"
                           x3="6.33984"
                           xFract="0.75116588"
                           y3="6.33265"
                           yFract="0.75031398"
                           z3="9.74744"
                           zFract="0.43867867"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21854"
                           xFract="0.49982701"
                           y3="4.20551"
                           yFract="0.49828318"
                           z3="6.38373"
                           zFract="0.28729658"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35809"
                           xFract="0.7533282"
                           y3="0.04241"
                           yFract="0.00502488"
                           z3="4.21911"
                           zFract="0.18987894"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01753"
                           xFract="0.00207701"
                           y3="0.00956"
                           yFract="0.0011327"
                           z3="6.31849"
                           zFract="0.28436049"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42741"
                           xFract="0.99850829"
                           y3="2.12188"
                           yFract="0.25140758"
                           z3="4.17346"
                           zFract="0.18782448"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32599"
                           xFract="0.74952488"
                           y3="4.07026"
                           yFract="0.48225829"
                           z3="8.42127"
                           zFract="0.37899505"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13055"
                           xFract="0.25243483"
                           y3="4.2149"
                           yFract="0.49939573"
                           z3="4.20479"
                           zFract="0.18923447"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08517"
                           xFract="0.24705806"
                           y3="2.07443"
                           yFract="0.24578555"
                           z3="6.31501"
                           zFract="0.28420387"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34044"
                           xFract="0.75123697"
                           y3="0.14906"
                           yFract="0.01766114"
                           z3="8.39688"
                           zFract="0.37789739"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20766"
                           xFract="0.49853791"
                           y3="0.00982"
                           yFract="0.00116351"
                           z3="6.32961"
                           zFract="0.28486094"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.09815"
                           xFract="0.4855628"
                           y3="6.34209"
                           yFract="0.75143246"
                           z3="8.38703"
                           zFract="0.3774541"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21401"
                           xFract="0.49929028"
                           y3="2.09124"
                           yFract="0.24777725"
                           z3="4.19533"
                           zFract="0.18880873"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12515"
                           xFract="0.25179502"
                           y3="0.02455"
                           yFract="0.00290877"
                           z3="8.59156"
                           zFract="0.38665887"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.29969"
                           xFract="0.74640877"
                           y3="2.09912"
                           yFract="0.2487109"
                           z3="6.3356"
                           zFract="0.28513051"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03369"
                           xFract="0.00399171"
                           y3="6.36003"
                           yFract="0.75355806"
                           z3="4.17565"
                           zFract="0.18792304"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1435"
                           xFract="0.25396919"
                           y3="0.01793"
                           yFract="0.00212441"
                           z3="4.14633"
                           zFract="0.18660351"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11021"
                           xFract="0.25002488"
                           y3="6.36663"
                           yFract="0.75434005"
                           z3="6.32193"
                           zFract="0.2845153"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30533"
                           xFract="0.74707701"
                           y3="4.18882"
                           yFract="0.49630569"
                           z3="4.24429"
                           zFract="0.19101215"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.16396"
                           xFract="0.01942654"
                           y3="6.35011"
                           yFract="0.7523827"
                           z3="8.37943"
                           zFract="0.37711206"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32881"
                           xFract="0.749859"
                           y3="6.35424"
                           yFract="0.75287204"
                           z3="6.18326"
                           zFract="0.27827453"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12307"
                           xFract="0.25154858"
                           y3="4.17227"
                           yFract="0.49434479"
                           z3="8.4357"
                           zFract="0.37964446"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.1977"
                           xFract="0.49735782"
                           y3="2.07573"
                           yFract="0.24593957"
                           z3="8.49291"
                           zFract="0.38221917"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18966"
                           xFract="0.49640521"
                           y3="6.34155"
                           yFract="0.75136848"
                           z3="4.21878"
                           zFract="0.18986409"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02206"
                           xFract="0.00261374"
                           y3="2.0851"
                           yFract="0.24704976"
                           z3="8.51501"
                           zFract="0.38321377"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0131"
                           xFract="0.00155213"
                           y3="4.22866"
                           yFract="0.50102607"
                           z3="6.32001"
                           zFract="0.28442889"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.41545"
                           xFract="0.99709123"
                           y3="2.09787"
                           yFract="0.2485628"
                           z3="6.25917"
                           zFract="0.28169082"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25117062"
                           y3="0.0105"
                           yFract="0.00124408"
                           z3="6.13374"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.98911493"
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                           zFract="0.19095095"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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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                           xFract="0.75168839"
                           y3="6.33295"
                           yFract="0.75034953"
                           z3="9.78065"
                           zFract="0.44017327"/>
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                           xFract="0.49985071"
                           y3="4.20594"
                           yFract="0.49833412"
                           z3="6.38951"
                           zFract="0.28755671"/>
                     <atom elementType="Ni"
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                           xFract="0.75329858"
                           y3="0.04291"
                           yFract="0.00508412"
                           z3="4.21748"
                           zFract="0.18980558"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01563"
                           xFract="0.0018519"
                           y3="0.00876"
                           yFract="0.00103791"
                           z3="6.3227"
                           zFract="0.28454995"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.4302"
                           xFract="0.99883886"
                           y3="2.12302"
                           yFract="0.25154265"
                           z3="4.17484"
                           zFract="0.18788659"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32641"
                           xFract="0.74957464"
                           y3="4.07294"
                           yFract="0.48257583"
                           z3="8.42329"
                           zFract="0.37908596"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13066"
                           xFract="0.25244787"
                           y3="4.21315"
                           yFract="0.49918839"
                           z3="4.20614"
                           zFract="0.18929523"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08526"
                           xFract="0.24706872"
                           y3="2.07504"
                           yFract="0.24585782"
                           z3="6.31351"
                           zFract="0.28413636"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33992"
                           xFract="0.75117536"
                           y3="0.14652"
                           yFract="0.01736019"
                           z3="8.39941"
                           zFract="0.37801125"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20943"
                           xFract="0.49874763"
                           y3="0.00972"
                           yFract="0.00115166"
                           z3="6.33284"
                           zFract="0.2850063"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.10727"
                           xFract="0.48664336"
                           y3="6.34166"
                           yFract="0.75138152"
                           z3="8.39165"
                           zFract="0.37766202"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21301"
                           xFract="0.4991718"
                           y3="2.09289"
                           yFract="0.24797275"
                           z3="4.19619"
                           zFract="0.18884743"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12544"
                           xFract="0.25182938"
                           y3="0.02486"
                           yFract="0.0029455"
                           z3="8.59481"
                           zFract="0.38680513"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.29868"
                           xFract="0.7462891"
                           y3="2.09991"
                           yFract="0.2488045"
                           z3="6.32992"
                           zFract="0.28487489"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03487"
                           xFract="0.00413152"
                           y3="6.36079"
                           yFract="0.7536481"
                           z3="4.17591"
                           zFract="0.18793474"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.14397"
                           xFract="0.25402488"
                           y3="0.01712"
                           yFract="0.00202844"
                           z3="4.14931"
                           zFract="0.18673762"/>
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                           id="a28"
                           x3="2.11191"
                           xFract="0.2502263"
                           y3="6.36825"
                           yFract="0.75453199"
                           z3="6.3167"
                           zFract="0.28427993"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="6.30437"
                           xFract="0.74696327"
                           y3="4.18677"
                           yFract="0.4960628"
                           z3="4.24284"
                           zFract="0.19094689"/>
                     <atom elementType="Zn"
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                           x3="0.16498"
                           xFract="0.01954739"
                           y3="6.34956"
                           yFract="0.75231754"
                           z3="8.37802"
                           zFract="0.3770486"/>
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                           x3="6.32955"
                           xFract="0.74994668"
                           y3="6.3540"
                           yFract="0.7528436"
                           z3="6.17409"
                           zFract="0.27786184"/>
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                           id="a36"
                           x3="2.12222"
                           xFract="0.25144787"
                           y3="4.17399"
                           yFract="0.49454858"
                           z3="8.43909"
                           zFract="0.37979703"/>
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                           x3="4.19582"
                           xFract="0.49713507"
                           y3="2.07539"
                           yFract="0.24589929"
                           z3="8.4966"
                           zFract="0.38238524"/>
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                           x3="4.18676"
                           xFract="0.49606161"
                           y3="6.34173"
                           yFract="0.75138981"
                           z3="4.21695"
                           zFract="0.18978173"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.002359"
                           y3="2.08547"
                           yFract="0.2470936"
                           z3="8.51749"
                           zFract="0.38332538"/>
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                           xFract="0.00145024"
                           y3="4.22949"
                           yFract="0.50112441"
                           z3="6.32347"
                           zFract="0.28458461"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.41551"
                           xFract="0.99709834"
                           y3="2.09588"
                           yFract="0.24832701"
                           z3="6.26149"
                           zFract="0.28179523"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25115284"
                           y3="0.00712"
                           yFract="0.0008436"
                           z3="6.13708"
                           zFract="0.27619622"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.98965166"
                           y3="0.17053"
                           yFract="0.02020498"
                           z3="4.24319"
                           zFract="0.19096265"/>
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                           xFract="-0.00651896"
                           y3="8.39267"
                           yFract="0.99439218"
                           z3="8.4808"
                           zFract="0.38167417"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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="H"
                           id="a1"
                           x3="6.34875"
                           xFract="0.75222156"
                           y3="6.33303"
                           yFract="0.750359"
                           z3="9.81254"
                           zFract="0.44160846"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21776"
                           xFract="0.4997346"
                           y3="4.20559"
                           yFract="0.49829265"
                           z3="6.39611"
                           zFract="0.28785374"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35766"
                           xFract="0.75327725"
                           y3="0.04248"
                           yFract="0.00503318"
                           z3="4.21483"
                           zFract="0.18968632"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01381"
                           xFract="0.00163626"
                           y3="0.0086"
                           yFract="0.00101896"
                           z3="6.32828"
                           zFract="0.28480108"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43421"
                           xFract="0.99931398"
                           y3="2.12458"
                           yFract="0.25172749"
                           z3="4.17663"
                           zFract="0.18796715"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32711"
                           xFract="0.74965758"
                           y3="4.07724"
                           yFract="0.48308531"
                           z3="8.42778"
                           zFract="0.37928803"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13072"
                           xFract="0.25245498"
                           y3="4.21042"
                           yFract="0.49886493"
                           z3="4.20803"
                           zFract="0.18938029"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08555"
                           xFract="0.24710308"
                           y3="2.07572"
                           yFract="0.24593839"
                           z3="6.31116"
                           zFract="0.2840306"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33973"
                           xFract="0.75115284"
                           y3="0.14216"
                           yFract="0.0168436"
                           z3="8.40544"
                           zFract="0.37828263"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2109"
                           xFract="0.4989218"
                           y3="0.01037"
                           yFract="0.00122867"
                           z3="6.33665"
                           zFract="0.28517777"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.12009"
                           xFract="0.48816232"
                           y3="6.34053"
                           yFract="0.75124763"
                           z3="8.39923"
                           zFract="0.37800315"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21121"
                           xFract="0.49895853"
                           y3="2.09516"
                           yFract="0.24824171"
                           z3="4.1980"
                           zFract="0.18892889"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12526"
                           xFract="0.25180806"
                           y3="0.02308"
                           yFract="0.0027346"
                           z3="8.59936"
                           zFract="0.3870099"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.29704"
                           xFract="0.74609479"
                           y3="2.10126"
                           yFract="0.24896445"
                           z3="6.32358"
                           zFract="0.28458956"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03537"
                           xFract="0.00419076"
                           y3="6.36167"
                           yFract="0.75375237"
                           z3="4.17617"
                           zFract="0.18794644"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14448"
                           xFract="0.25408531"
                           y3="0.01638"
                           yFract="0.00194076"
                           z3="4.15391"
                           zFract="0.18694464"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11427"
                           xFract="0.25050592"
                           y3="6.3700"
                           yFract="0.75473934"
                           z3="6.31103"
                           zFract="0.28402475"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30302"
                           xFract="0.74680332"
                           y3="4.18484"
                           yFract="0.49583412"
                           z3="4.24039"
                           zFract="0.19083663"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.16603"
                           xFract="0.0196718"
                           y3="6.34896"
                           yFract="0.75224645"
                           z3="8.37889"
                           zFract="0.37708776"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33101"
                           xFract="0.75011967"
                           y3="6.35355"
                           yFract="0.75279028"
                           z3="6.16374"
                           zFract="0.27739604"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12075"
                           xFract="0.2512737"
                           y3="4.1792"
                           yFract="0.49516588"
                           z3="8.44432"
                           zFract="0.3800324"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19559"
                           xFract="0.49710782"
                           y3="2.07569"
                           yFract="0.24593483"
                           z3="8.50226"
                           zFract="0.38263996"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18377"
                           xFract="0.49570735"
                           y3="6.34171"
                           yFract="0.75138744"
                           z3="4.2143"
                           zFract="0.18966247"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01378"
                           xFract="0.0016327"
                           y3="2.08614"
                           yFract="0.24717299"
                           z3="8.52173"
                           zFract="0.3835162"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01139"
                           xFract="0.00134953"
                           y3="4.23013"
                           yFract="0.50120024"
                           z3="6.32845"
                           zFract="0.28480873"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.41592"
                           xFract="0.99714692"
                           y3="2.0933"
                           yFract="0.24802133"
                           z3="6.26372"
                           zFract="0.28189559"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11939"
                           xFract="0.25111256"
                           y3="0.00255"
                           yFract="0.00030213"
                           z3="6.14185"
                           zFract="0.27641089"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.35838"
                           xFract="0.99032938"
                           y3="0.17246"
                           yFract="0.02043365"
                           z3="4.24394"
                           zFract="0.1909964"/>
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                           id="a48"
                           x3="-0.05125"
                           xFract="-0.00607227"
                           y3="8.39053"
                           yFract="0.99413863"
                           z3="8.48108"
                           zFract="0.38168677"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23184479"
                           y3="2.17733"
                           yFract="0.25797749"
                           z3="4.20047"
                           zFract="0.18904005"/>
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                           xFract="0.24332938"
                           y3="2.1178"
                           yFract="0.25092417"
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                           zFract="0.38102655"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49678081"
                           y3="2.10039"
                           yFract="0.24886137"
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                           zFract="0.28740099"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.2500"
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                           xFract="0.25070616"
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                           yFract="0.49615995"
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                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.13">
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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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                           xFract="0.75293839"
                           y3="6.33275"
                           yFract="0.75032583"
                           z3="9.85228"
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                           xFract="0.49934242"
                           y3="4.20382"
                           yFract="0.49808294"
                           z3="6.40617"
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                           xFract="0.75326185"
                           y3="0.04037"
                           yFract="0.00478318"
                           z3="4.20964"
                           zFract="0.18945275"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.01156"
                           xFract="0.00136967"
                           y3="0.00947"
                           yFract="0.00112204"
                           z3="6.33797"
                           zFract="0.28523717"/>
                     <atom elementType="Ni"
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                           x3="0.00154"
                           xFract="0.00018246"
                           y3="2.12733"
                           yFract="0.25205332"
                           z3="4.17967"
                           zFract="0.18810396"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3285"
                           xFract="0.74982227"
                           y3="4.08565"
                           yFract="0.48408175"
                           z3="8.43787"
                           zFract="0.37974212"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1307"
                           xFract="0.25245261"
                           y3="4.20518"
                           yFract="0.49824408"
                           z3="4.21144"
                           zFract="0.18953375"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08626"
                           xFract="0.2471872"
                           y3="2.07676"
                           yFract="0.24606161"
                           z3="6.30662"
                           zFract="0.28382628"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34005"
                           xFract="0.75119076"
                           y3="0.13335"
                           yFract="0.01579976"
                           z3="8.41927"
                           zFract="0.37890504"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21233"
                           xFract="0.49909123"
                           y3="0.01248"
                           yFract="0.00147867"
                           z3="6.34265"
                           zFract="0.28544779"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.14322"
                           xFract="0.49090284"
                           y3="6.33785"
                           yFract="0.75093009"
                           z3="8.41417"
                           zFract="0.37867552"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49851777"
                           y3="2.09917"
                           yFract="0.24871682"
                           z3="4.20197"
                           zFract="0.18910756"/>
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                           x3="2.12425"
                           xFract="0.25168839"
                           y3="0.01721"
                           yFract="0.0020391"
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                           zFract="0.38737849"/>
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                           xFract="0.74571327"
                           y3="2.10396"
                           yFract="0.24928436"
                           z3="6.31412"
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                           xFract="0.00412915"
                           y3="6.36305"
                           yFract="0.75391588"
                           z3="4.17652"
                           zFract="0.1879622"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.14519"
                           xFract="0.25416943"
                           y3="0.01553"
                           yFract="0.00184005"
                           z3="4.16269"
                           zFract="0.18733978"/>
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                           id="a28"
                           x3="2.11852"
                           xFract="0.25100948"
                           y3="6.37251"
                           yFract="0.75503673"
                           z3="6.30285"
                           zFract="0.28365662"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74651777"
                           y3="4.18251"
                           yFract="0.49555806"
                           z3="4.23547"
                           zFract="0.19061521"/>
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                           xFract="0.0198436"
                           y3="6.3481"
                           yFract="0.75214455"
                           z3="8.38389"
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                           xFract="0.75048815"
                           y3="6.35263"
                           yFract="0.75268128"
                           z3="6.14814"
                           zFract="0.27669397"/>
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                           xFract="0.25091943"
                           y3="4.19193"
                           yFract="0.49667417"
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                           zFract="0.380482"/>
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                           xFract="0.49740284"
                           y3="2.07716"
                           yFract="0.246109"
                           z3="8.51304"
                           zFract="0.38312511"/>
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                           y3="6.34136"
                           yFract="0.75134597"
                           z3="4.20942"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
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                     <bond atomRefs2="a22 a77" order="S"/>
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                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
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                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
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                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.35797"
                           xFract="0.75331398"
                           y3="6.33252"
                           yFract="0.75029858"
                           z3="9.87395"
                           zFract="0.44437219"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21213"
                           xFract="0.49906754"
                           y3="4.20229"
                           yFract="0.49790166"
                           z3="6.40568"
                           zFract="0.28828443"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35764"
                           xFract="0.75327488"
                           y3="0.03907"
                           yFract="0.00462915"
                           z3="4.20687"
                           zFract="0.18932808"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01204"
                           xFract="0.00142654"
                           y3="0.01143"
                           yFract="0.00135427"
                           z3="6.34001"
                           zFract="0.28532898"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00143"
                           xFract="0.00016943"
                           y3="2.12792"
                           yFract="0.25212322"
                           z3="4.1801"
                           zFract="0.18812331"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32902"
                           xFract="0.74988389"
                           y3="4.08889"
                           yFract="0.48446564"
                           z3="8.44145"
                           zFract="0.37990324"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13026"
                           xFract="0.25240047"
                           y3="4.20428"
                           yFract="0.49813744"
                           z3="4.21197"
                           zFract="0.18955761"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08647"
                           xFract="0.24721209"
                           y3="2.07708"
                           yFract="0.24609953"
                           z3="6.30669"
                           zFract="0.28382943"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34053"
                           xFract="0.75124763"
                           y3="0.12984"
                           yFract="0.01538389"
                           z3="8.42473"
                           zFract="0.37915077"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21122"
                           xFract="0.49895972"
                           y3="0.01433"
                           yFract="0.00169787"
                           z3="6.34304"
                           zFract="0.28546535"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.14749"
                           xFract="0.49140877"
                           y3="6.33635"
                           yFract="0.75075237"
                           z3="8.42009"
                           zFract="0.37894194"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20583"
                           xFract="0.49832109"
                           y3="2.10061"
                           yFract="0.24888744"
                           z3="4.20395"
                           zFract="0.18919667"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12308"
                           xFract="0.25154976"
                           y3="0.01268"
                           yFract="0.00150237"
                           z3="8.61074"
                           zFract="0.38752205"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.29224"
                           xFract="0.74552607"
                           y3="2.1051"
                           yFract="0.24941943"
                           z3="6.31235"
                           zFract="0.28408416"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03395"
                           xFract="0.00402251"
                           y3="6.3630"
                           yFract="0.75390995"
                           z3="4.17582"
                           zFract="0.18793069"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14499"
                           xFract="0.25414573"
                           y3="0.01507"
                           yFract="0.00178555"
                           z3="4.16614"
                           zFract="0.18749505"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12035"
                           xFract="0.2512263"
                           y3="6.37252"
                           yFract="0.75503791"
                           z3="6.30126"
                           zFract="0.28358506"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.29984"
                           xFract="0.74642654"
                           y3="4.18247"
                           yFract="0.49555332"
                           z3="4.23291"
                           zFract="0.1905"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.17024"
                           xFract="0.02017062"
                           y3="6.34797"
                           yFract="0.75212915"
                           z3="8.38788"
                           zFract="0.37749235"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33348"
                           xFract="0.75041232"
                           y3="6.35212"
                           yFract="0.75262085"
                           z3="6.14309"
                           zFract="0.2764667"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11611"
                           xFract="0.25072393"
                           y3="4.19816"
                           yFract="0.49741232"
                           z3="8.45804"
                           zFract="0.38064986"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20029"
                           xFract="0.49766469"
                           y3="2.07837"
                           yFract="0.24625237"
                           z3="8.51609"
                           zFract="0.38326238"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.17913"
                           xFract="0.49515758"
                           y3="6.34094"
                           yFract="0.75129621"
                           z3="4.20782"
                           zFract="0.18937084"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00637"
                           xFract="-0.00075474"
                           y3="2.08821"
                           yFract="0.24741825"
                           z3="8.53344"
                           zFract="0.3840432"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01055"
                           xFract="0.00125"
                           y3="4.22977"
                           yFract="0.50115758"
                           z3="6.33994"
                           zFract="0.28532583"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.41835"
                           xFract="0.99743483"
                           y3="2.08809"
                           yFract="0.24740403"
                           z3="6.26661"
                           zFract="0.28202565"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1180"
                           xFract="0.25094787"
                           y3="-0.00798"
                           yFract="-0.0009455"
                           z3="6.15438"
                           zFract="0.2769748"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.37145"
                           xFract="0.99187796"
                           y3="0.17727"
                           yFract="0.02100355"
                           z3="4.24689"
                           zFract="0.19112916"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.03813"
                           xFract="-0.00451777"
                           y3="8.38177"
                           yFract="0.99310071"
                           z3="8.47894"
                           zFract="0.38159046"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23214455"
                           y3="2.18627"
                           yFract="0.25903673"
                           z3="4.20268"
                           zFract="0.18913951"/>
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                           xFract="0.24271801"
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                           yFract="0.25075948"
                           z3="8.46805"
                           zFract="0.38110036"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49641943"
                           y3="2.10405"
                           yFract="0.24929502"
                           z3="6.38516"
                           zFract="0.28736094"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75089336"
                           y3="0.03057"
                           yFract="0.00362204"
                           z3="6.35023"
                           zFract="0.28578893"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51432464"
                           y3="0.0008"
                           yFract="0.00009479"
                           z3="4.26823"
                           zFract="0.19208956"/>
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                           x3="4.2577"
                           xFract="0.50446682"
                           y3="8.43871"
                           yFract="0.99984716"
                           z3="8.46247"
                           zFract="0.38084923"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.48081"
                           xFract="0.76786848"
                           y3="2.08538"
                           yFract="0.24708294"
                           z3="4.08396"
                           zFract="0.18379658"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.39947"
                           xFract="0.75823104"
                           y3="2.10871"
                           yFract="0.24984716"
                           z3="8.82596"
                           zFract="0.39720792"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.36394"
                           xFract="0.75402133"
                           y3="6.3309"
                           yFract="0.75010664"
                           z3="9.92586"
                           zFract="0.44670837"/>
                     <atom elementType="Ni"
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                           x3="4.20479"
                           xFract="0.49819787"
                           y3="4.19714"
                           yFract="0.49729147"
                           z3="6.39305"
                           zFract="0.28771602"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35838"
                           xFract="0.75336256"
                           y3="0.03541"
                           yFract="0.0041955"
                           z3="4.19871"
                           zFract="0.18896085"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01586"
                           xFract="0.00187915"
                           y3="0.0195"
                           yFract="0.00231043"
                           z3="6.34055"
                           zFract="0.28535329"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00359"
                           xFract="-0.00042536"
                           y3="2.12781"
                           yFract="0.25211019"
                           z3="4.1796"
                           zFract="0.18810081"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33014"
                           xFract="0.75001659"
                           y3="4.09798"
                           yFract="0.48554265"
                           z3="8.44939"
                           zFract="0.38026058"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12753"
                           xFract="0.25207701"
                           y3="4.20518"
                           yFract="0.49824408"
                           z3="4.21114"
                           zFract="0.18952025"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08634"
                           xFract="0.24719668"
                           y3="2.07816"
                           yFract="0.24622749"
                           z3="6.31303"
                           zFract="0.28411476"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3422"
                           xFract="0.7514455"
                           y3="0.11913"
                           yFract="0.01411493"
                           z3="8.43794"
                           zFract="0.37974527"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20471"
                           xFract="0.49818839"
                           y3="0.02111"
                           yFract="0.00250118"
                           z3="6.33939"
                           zFract="0.28530108"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.1466"
                           xFract="0.49130332"
                           y3="6.3314"
                           yFract="0.75016588"
                           z3="8.43623"
                           zFract="0.37966832"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20094"
                           xFract="0.49774171"
                           y3="2.10378"
                           yFract="0.24926303"
                           z3="4.20965"
                           zFract="0.1894532"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1185"
                           xFract="0.25100711"
                           y3="-0.00403"
                           yFract="-0.00047749"
                           z3="8.61893"
                           zFract="0.38789064"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28737"
                           xFract="0.74494905"
                           y3="2.10805"
                           yFract="0.24976896"
                           z3="6.31307"
                           zFract="0.28411656"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03082"
                           xFract="0.00365166"
                           y3="6.36121"
                           yFract="0.75369787"
                           z3="4.17243"
                           zFract="0.18777813"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14273"
                           xFract="0.25387796"
                           y3="0.01307"
                           yFract="0.00154858"
                           z3="4.17501"
                           zFract="0.18789424"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12577"
                           xFract="0.25186848"
                           y3="6.36999"
                           yFract="0.75473815"
                           z3="6.30084"
                           zFract="0.28356616"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.29853"
                           xFract="0.74627133"
                           y3="4.18408"
                           yFract="0.49574408"
                           z3="4.22568"
                           zFract="0.19017462"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.18286"
                           xFract="0.02166588"
                           y3="6.34766"
                           yFract="0.75209242"
                           z3="8.40235"
                           zFract="0.37814356"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32806"
                           xFract="0.74977014"
                           y3="6.35053"
                           yFract="0.75243246"
                           z3="6.13441"
                           zFract="0.27607606"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11113"
                           xFract="0.25013389"
                           y3="4.21522"
                           yFract="0.49943365"
                           z3="8.46698"
                           zFract="0.38105221"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20803"
                           xFract="0.49858175"
                           y3="2.08254"
                           yFract="0.24674645"
                           z3="8.51986"
                           zFract="0.38343204"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.17989"
                           xFract="0.49524763"
                           y3="6.33952"
                           yFract="0.75112796"
                           z3="4.20523"
                           zFract="0.18925428"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a40"
                           x3="-0.01685"
                           xFract="-0.00199645"
                           y3="2.09016"
                           yFract="0.24764929"
                           z3="8.54076"
                           zFract="0.38437264"/>
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                           id="a41"
                           x3="0.01225"
                           xFract="0.00145142"
                           y3="4.22526"
                           yFract="0.50062322"
                           z3="6.34258"
                           zFract="0.28544464"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="8.42384"
                           xFract="0.99808531"
                           y3="2.08909"
                           yFract="0.24752251"
                           z3="6.26417"
                           zFract="0.28191584"/>
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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"
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                           x3="2.11609"
                           xFract="0.25072156"
                           y3="-0.01284"
                           yFract="-0.00152133"
                           z3="6.16566"
                           zFract="0.27748245"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.38052"
                           xFract="0.99295261"
                           y3="0.18072"
                           yFract="0.02141232"
                           z3="4.2509"
                           zFract="0.19130963"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02851"
                           xFract="-0.00337796"
                           y3="8.36428"
                           yFract="0.99102844"
                           z3="8.47537"
                           zFract="0.38142979"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="1.96557"
                           xFract="0.23288744"
                           y3="2.18779"
                           yFract="0.25921682"
                           z3="4.20645"
                           zFract="0.18930918"/>
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                           xFract="0.24084242"
                           y3="2.11551"
                           yFract="0.25065284"
                           z3="8.47015"
                           zFract="0.38119487"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36826"
                           xFract="0.75453318"
                           y3="6.32916"
                           yFract="0.74990047"
                           z3="9.97191"
                           zFract="0.44878083"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20263"
                           xFract="0.49794194"
                           y3="4.19581"
                           yFract="0.49713389"
                           z3="6.38059"
                           zFract="0.28715527"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35908"
                           xFract="0.7534455"
                           y3="0.03503"
                           yFract="0.00415047"
                           z3="4.1961"
                           zFract="0.18884338"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01741"
                           xFract="0.0020628"
                           y3="0.02323"
                           yFract="0.00275237"
                           z3="6.33795"
                           zFract="0.28523627"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00303"
                           xFract="-0.000359"
                           y3="2.12639"
                           yFract="0.25194194"
                           z3="4.17909"
                           zFract="0.18807786"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33054"
                           xFract="0.75006398"
                           y3="4.10483"
                           yFract="0.48635427"
                           z3="8.45352"
                           zFract="0.38044644"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1242"
                           xFract="0.25168246"
                           y3="4.20766"
                           yFract="0.49853791"
                           z3="4.20929"
                           zFract="0.18943699"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08474"
                           xFract="0.24700711"
                           y3="2.07974"
                           yFract="0.24641469"
                           z3="6.32316"
                           zFract="0.28457066"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34279"
                           xFract="0.7515154"
                           y3="0.10928"
                           yFract="0.01294787"
                           z3="8.44375"
                           zFract="0.38000675"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2005"
                           xFract="0.49768957"
                           y3="0.02449"
                           yFract="0.00290166"
                           z3="6.33616"
                           zFract="0.28515572"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.1415"
                           xFract="0.49069905"
                           y3="6.32888"
                           yFract="0.7498673"
                           z3="8.44831"
                           zFract="0.38021197"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19785"
                           xFract="0.49737559"
                           y3="2.1044"
                           yFract="0.24933649"
                           z3="4.21184"
                           zFract="0.18955176"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11618"
                           xFract="0.25073223"
                           y3="-0.01421"
                           yFract="-0.00168365"
                           z3="8.62354"
                           zFract="0.38809811"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28454"
                           xFract="0.74461374"
                           y3="2.10917"
                           yFract="0.24990166"
                           z3="6.31812"
                           zFract="0.28434383"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03033"
                           xFract="0.0035936"
                           y3="6.35903"
                           yFract="0.75343957"
                           z3="4.17115"
                           zFract="0.18772052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13943"
                           xFract="0.25348697"
                           y3="0.01072"
                           yFract="0.00127014"
                           z3="4.17952"
                           zFract="0.18809721"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12943"
                           xFract="0.25230213"
                           y3="6.36723"
                           yFract="0.75441114"
                           z3="6.30242"
                           zFract="0.28363726"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.29895"
                           xFract="0.74632109"
                           y3="4.18493"
                           yFract="0.49584479"
                           z3="4.22381"
                           zFract="0.19009046"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.19203"
                           xFract="0.02275237"
                           y3="6.34652"
                           yFract="0.75195735"
                           z3="8.4114"
                           zFract="0.37855086"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32568"
                           xFract="0.74948815"
                           y3="6.35022"
                           yFract="0.75239573"
                           z3="6.13751"
                           zFract="0.27621557"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10941"
                           xFract="0.24993009"
                           y3="4.2204"
                           yFract="0.50004739"
                           z3="8.47091"
                           zFract="0.38122907"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21164"
                           xFract="0.49900948"
                           y3="2.08395"
                           yFract="0.24691351"
                           z3="8.51701"
                           zFract="0.38330378"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18063"
                           xFract="0.49533531"
                           y3="6.33949"
                           yFract="0.75112441"
                           z3="4.20635"
                           zFract="0.18930468"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01631"
                           xFract="-0.00193246"
                           y3="2.09062"
                           yFract="0.24770379"
                           z3="8.54352"
                           zFract="0.38449685"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01209"
                           xFract="0.00143246"
                           y3="4.22311"
                           yFract="0.50036848"
                           z3="6.34137"
                           zFract="0.28539019"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.42766"
                           xFract="0.99853791"
                           y3="2.09275"
                           yFract="0.24795616"
                           z3="6.26043"
                           zFract="0.28174752"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11541"
                           xFract="0.250641"
                           y3="-0.0145"
                           yFract="-0.00171801"
                           z3="6.17241"
                           zFract="0.27778623"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.38547"
                           xFract="0.9935391"
                           y3="0.18254"
                           yFract="0.02162796"
                           z3="4.25311"
                           zFract="0.19140909"/>
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                           id="a48"
                           x3="-0.02509"
                           xFract="-0.00297275"
                           y3="8.35033"
                           yFract="0.98937559"
                           z3="8.47362"
                           zFract="0.38135104"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
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                           xFract="0.23323815"
                           y3="2.18742"
                           yFract="0.25917299"
                           z3="4.21059"
                           zFract="0.1894955"/>
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                           xFract="0.23892062"
                           y3="2.11752"
                           yFract="0.250891"
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                           zFract="0.38129793"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49502725"
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                           yFract="0.24999052"
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                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a36 a51" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75450474"
                           y3="6.32886"
                           yFract="0.74986493"
                           z3="9.97727"
                           zFract="0.44902205"/>
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                           xFract="0.49813507"
                           y3="4.19718"
                           yFract="0.49729621"
                           z3="6.38177"
                           zFract="0.28720837"/>
                     <atom elementType="Ni"
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                           x3="6.35906"
                           xFract="0.75344313"
                           y3="0.03606"
                           yFract="0.00427251"
                           z3="4.19795"
                           zFract="0.18892664"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.01636"
                           xFract="0.00193839"
                           y3="0.02179"
                           yFract="0.00258175"
                           z3="6.3380"
                           zFract="0.28523852"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00054"
                           xFract="-0.00006398"
                           y3="2.12622"
                           yFract="0.2519218"
                           z3="4.17956"
                           zFract="0.18809901"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33063"
                           xFract="0.75007464"
                           y3="4.10528"
                           yFract="0.48640758"
                           z3="8.45469"
                           zFract="0.3804991"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12382"
                           xFract="0.25163744"
                           y3="4.20773"
                           yFract="0.49854621"
                           z3="4.20941"
                           zFract="0.18944239"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08393"
                           xFract="0.24691114"
                           y3="2.08018"
                           yFract="0.24646682"
                           z3="6.32495"
                           zFract="0.28465122"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34275"
                           xFract="0.75151066"
                           y3="0.10759"
                           yFract="0.01274763"
                           z3="8.44408"
                           zFract="0.3800216"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20139"
                           xFract="0.49779502"
                           y3="0.02343"
                           yFract="0.00277607"
                           z3="6.33721"
                           zFract="0.28520297"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.14289"
                           xFract="0.49086374"
                           y3="6.32943"
                           yFract="0.74993246"
                           z3="8.45081"
                           zFract="0.38032448"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.19773"
                           xFract="0.49736137"
                           y3="2.1037"
                           yFract="0.24925355"
                           z3="4.21089"
                           zFract="0.189509"/>
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                           id="a23"
                           x3="2.11689"
                           xFract="0.25081635"
                           y3="-0.01317"
                           yFract="-0.00156043"
                           z3="8.6235"
                           zFract="0.38809631"/>
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                           id="a24"
                           x3="6.28478"
                           xFract="0.74464218"
                           y3="2.10885"
                           yFract="0.24986374"
                           z3="6.32005"
                           zFract="0.28443069"/>
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                           x3="0.03098"
                           xFract="0.00367062"
                           y3="6.35893"
                           yFract="0.75342773"
                           z3="4.17226"
                           zFract="0.18777048"/>
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                           id="a26"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.13874"
                           xFract="0.25340521"
                           y3="0.01034"
                           yFract="0.00122512"
                           z3="4.17929"
                           zFract="0.18808686"/>
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                           id="a28"
                           x3="2.12958"
                           xFract="0.25231991"
                           y3="6.36735"
                           yFract="0.75442536"
                           z3="6.30305"
                           zFract="0.28366562"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.29954"
                           xFract="0.746391"
                           y3="4.18442"
                           yFract="0.49578436"
                           z3="4.2255"
                           zFract="0.19016652"/>
                     <atom elementType="Zn"
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                           x3="0.19152"
                           xFract="0.02269194"
                           y3="6.34601"
                           yFract="0.75189692"
                           z3="8.41127"
                           zFract="0.378545"/>
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                           id="a35"
                           x3="6.32759"
                           xFract="0.74971445"
                           y3="6.35077"
                           yFract="0.7524609"
                           z3="6.14225"
                           zFract="0.27642889"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11038"
                           xFract="0.25004502"
                           y3="4.21798"
                           yFract="0.49976066"
                           z3="8.47043"
                           zFract="0.38120747"/>
                     <atom elementType="Zn"
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                           x3="4.21127"
                           xFract="0.49896564"
                           y3="2.08314"
                           yFract="0.24681754"
                           z3="8.51515"
                           zFract="0.38322007"/>
                     <atom elementType="Zn"
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                           xFract="0.49531872"
                           y3="6.34007"
                           yFract="0.75119313"
                           z3="4.2075"
                           zFract="0.18935644"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00177014"
                           y3="2.08997"
                           yFract="0.24762678"
                           z3="8.5432"
                           zFract="0.38448245"/>
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                           xFract="0.00129265"
                           y3="4.22426"
                           yFract="0.50050474"
                           z3="6.34113"
                           zFract="0.28537939"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
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                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a53" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
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                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
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                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36596"
                           xFract="0.75426066"
                           y3="6.32768"
                           yFract="0.74972512"
                           z3="9.9929"
                           zFract="0.44972547"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21018"
                           xFract="0.49883649"
                           y3="4.20229"
                           yFract="0.49790166"
                           z3="6.38637"
                           zFract="0.28741539"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35892"
                           xFract="0.75342654"
                           y3="0.03981"
                           yFract="0.00471682"
                           z3="4.2051"
                           zFract="0.18924842"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01256"
                           xFract="0.00148815"
                           y3="0.0166"
                           yFract="0.00196682"
                           z3="6.33831"
                           zFract="0.28525248"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00752"
                           xFract="0.000891"
                           y3="2.12561"
                           yFract="0.25184953"
                           z3="4.18129"
                           zFract="0.18817687"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33106"
                           xFract="0.75012559"
                           y3="4.10652"
                           yFract="0.4865545"
                           z3="8.45933"
                           zFract="0.38070792"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12259"
                           xFract="0.25149171"
                           y3="4.20816"
                           yFract="0.49859716"
                           z3="4.2100"
                           zFract="0.18946895"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08081"
                           xFract="0.24654147"
                           y3="2.08178"
                           yFract="0.2466564"
                           z3="6.33151"
                           zFract="0.28494644"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34277"
                           xFract="0.75151303"
                           y3="0.10163"
                           yFract="0.01204147"
                           z3="8.44573"
                           zFract="0.38009586"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20469"
                           xFract="0.49818602"
                           y3="0.01938"
                           yFract="0.00229621"
                           z3="6.34115"
                           zFract="0.28538029"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.14737"
                           xFract="0.49139455"
                           y3="6.33167"
                           yFract="0.75019787"
                           z3="8.4605"
                           zFract="0.38076058"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19723"
                           xFract="0.49730213"
                           y3="2.10102"
                           yFract="0.24893602"
                           z3="4.20726"
                           zFract="0.18934563"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11954"
                           xFract="0.25113033"
                           y3="-0.00923"
                           yFract="-0.0010936"
                           z3="8.62333"
                           zFract="0.38808866"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28575"
                           xFract="0.74475711"
                           y3="2.10763"
                           yFract="0.24971919"
                           z3="6.32768"
                           zFract="0.28477408"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03318"
                           xFract="0.00393128"
                           y3="6.35862"
                           yFract="0.753391"
                           z3="4.17643"
                           zFract="0.18795815"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13621"
                           xFract="0.25310545"
                           y3="0.00899"
                           yFract="0.00106517"
                           z3="4.17836"
                           zFract="0.188045"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13019"
                           xFract="0.25239218"
                           y3="6.36787"
                           yFract="0.75448697"
                           z3="6.30581"
                           zFract="0.28378983"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30168"
                           xFract="0.74664455"
                           y3="4.18257"
                           yFract="0.49556517"
                           z3="4.23201"
                           zFract="0.1904595"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.1899"
                           xFract="0.0225"
                           y3="6.34423"
                           yFract="0.75168602"
                           z3="8.4110"
                           zFract="0.37853285"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33454"
                           xFract="0.75053791"
                           y3="6.35298"
                           yFract="0.75272275"
                           z3="6.16024"
                           zFract="0.27723852"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1141"
                           xFract="0.25048578"
                           y3="4.20911"
                           yFract="0.49870972"
                           z3="8.4687"
                           zFract="0.38112961"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20996"
                           xFract="0.49881043"
                           y3="2.08023"
                           yFract="0.24647275"
                           z3="8.50795"
                           zFract="0.38289604"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18021"
                           xFract="0.49528555"
                           y3="6.34219"
                           yFract="0.75144431"
                           z3="4.21199"
                           zFract="0.18955851"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01013"
                           xFract="-0.00120024"
                           y3="2.08733"
                           yFract="0.24731398"
                           z3="8.54199"
                           zFract="0.38442799"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00652"
                           xFract="0.00077251"
                           y3="4.22864"
                           yFract="0.5010237"
                           z3="6.34035"
                           zFract="0.28534428"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.42584"
                           xFract="0.99832227"
                           y3="2.09679"
                           yFract="0.24843483"
                           z3="6.25607"
                           zFract="0.28155131"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11658"
                           xFract="0.25077962"
                           y3="-0.01339"
                           yFract="-0.00158649"
                           z3="6.1708"
                           zFract="0.27771377"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.38374"
                           xFract="0.99333412"
                           y3="0.18164"
                           yFract="0.02152133"
                           z3="4.2517"
                           zFract="0.19134563"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00341351"
                           y3="8.34957"
                           yFract="0.98928555"
                           z3="8.47402"
                           zFract="0.38136904"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.18835"
                           yFract="0.25928318"
                           z3="4.21388"
                           zFract="0.18964356"/>
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                           xFract="0.23807938"
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                           yFract="0.25143957"
                           z3="8.47477"
                           zFract="0.38140279"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49422038"
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                           yFract="0.24969905"
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                           zFract="0.28654635"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.00475355"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.51276659"
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                           xFract="0.50437441"
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                           yFract="0.00190758"
                           z3="8.46465"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <atom elementType="O"
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                           xFract="0.76841232"
                           y3="2.0747"
                           yFract="0.24581754"
                           z3="4.07911"
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                           xFract="0.76075355"
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                           yFract="0.2489609"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.98517536"
                           y3="6.36772"
                           yFract="0.75446919"
                           z3="6.31664"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.24">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.10635"
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                           yFract="0.75451659"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           y3="6.3300"
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                           yFract="0.0000"
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                           yFract="0.0000"
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                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.36098"
                           xFract="0.75367062"
                           y3="6.32643"
                           yFract="0.74957701"
                           z3="10.00198"
                           zFract="0.45013411"/>
                     <atom elementType="Ni"
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                           x3="4.21289"
                           xFract="0.49915758"
                           y3="4.20616"
                           yFract="0.49836019"
                           z3="6.39111"
                           zFract="0.28762871"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35834"
                           xFract="0.75335782"
                           y3="0.04114"
                           yFract="0.00487441"
                           z3="4.2123"
                           zFract="0.18957246"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01128"
                           xFract="0.00133649"
                           y3="0.01467"
                           yFract="0.00173815"
                           z3="6.33959"
                           zFract="0.28531008"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0028"
                           xFract="0.00033175"
                           y3="2.12544"
                           yFract="0.25182938"
                           z3="4.18208"
                           zFract="0.18821242"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33221"
                           xFract="0.75026185"
                           y3="4.10368"
                           yFract="0.48621801"
                           z3="8.46606"
                           zFract="0.3810108"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1235"
                           xFract="0.25159953"
                           y3="4.21039"
                           yFract="0.49886137"
                           z3="4.21182"
                           zFract="0.18955086"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07728"
                           xFract="0.24612322"
                           y3="2.08253"
                           yFract="0.24674526"
                           z3="6.33525"
                           zFract="0.28511476"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34477"
                           xFract="0.75175"
                           y3="0.10025"
                           yFract="0.01187796"
                           z3="8.45211"
                           zFract="0.38038299"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2066"
                           xFract="0.49841232"
                           y3="0.01552"
                           yFract="0.00183886"
                           z3="6.34434"
                           zFract="0.28552385"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.14491"
                           xFract="0.49110308"
                           y3="6.33471"
                           yFract="0.75055806"
                           z3="8.47235"
                           zFract="0.38129388"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19632"
                           xFract="0.49719431"
                           y3="2.09818"
                           yFract="0.24859953"
                           z3="4.20366"
                           zFract="0.18918362"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12128"
                           xFract="0.25133649"
                           y3="-0.00604"
                           yFract="-0.00071564"
                           z3="8.62319"
                           zFract="0.38808236"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28691"
                           xFract="0.74489455"
                           y3="2.1069"
                           yFract="0.2496327"
                           z3="6.33783"
                           zFract="0.28523087"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03272"
                           xFract="0.00387678"
                           y3="6.35888"
                           yFract="0.7534218"
                           z3="4.17937"
                           zFract="0.18809046"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13433"
                           xFract="0.2528827"
                           y3="0.00857"
                           yFract="0.0010154"
                           z3="4.17727"
                           zFract="0.18799595"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13122"
                           xFract="0.25251422"
                           y3="6.36893"
                           yFract="0.75461256"
                           z3="6.3123"
                           zFract="0.28408191"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30268"
                           xFract="0.74676303"
                           y3="4.18177"
                           yFract="0.49547038"
                           z3="4.23841"
                           zFract="0.19074752"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.19223"
                           xFract="0.02277607"
                           y3="6.34425"
                           yFract="0.75168839"
                           z3="8.41398"
                           zFract="0.37866697"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33802"
                           xFract="0.75095024"
                           y3="6.35586"
                           yFract="0.75306398"
                           z3="6.17654"
                           zFract="0.2779721"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11734"
                           xFract="0.25086967"
                           y3="4.20455"
                           yFract="0.49816943"
                           z3="8.46815"
                           zFract="0.38110486"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20989"
                           xFract="0.49880213"
                           y3="2.07918"
                           yFract="0.24634834"
                           z3="8.49976"
                           zFract="0.38252745"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18262"
                           xFract="0.49557109"
                           y3="6.34303"
                           yFract="0.75154384"
                           z3="4.21696"
                           zFract="0.18978218"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00916"
                           xFract="-0.00108531"
                           y3="2.08338"
                           yFract="0.24684597"
                           z3="8.54105"
                           zFract="0.38438569"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00362"
                           xFract="0.00042891"
                           y3="4.23255"
                           yFract="0.50148697"
                           z3="6.34076"
                           zFract="0.28536274"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.42401"
                           xFract="0.99810545"
                           y3="2.09918"
                           yFract="0.24871801"
                           z3="6.25247"
                           zFract="0.28138929"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11644"
                           xFract="0.25076303"
                           y3="-0.01258"
                           yFract="-0.00149052"
                           z3="6.16979"
                           zFract="0.27766832"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.38099"
                           xFract="0.99300829"
                           y3="0.18058"
                           yFract="0.02139573"
                           z3="4.25122"
                           zFract="0.19132403"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.03239"
                           xFract="-0.00383768"
                           y3="8.34809"
                           yFract="0.98911019"
                           z3="8.47345"
                           zFract="0.38134338"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
                           x3="1.96834"
                           xFract="0.23321564"
                           y3="2.18817"
                           yFract="0.25926185"
                           z3="4.21538"
                           zFract="0.18971107"/>
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                           x3="2.00564"
                           xFract="0.23763507"
                           y3="2.12445"
                           yFract="0.25171209"
                           z3="8.47681"
                           zFract="0.3814946"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.16716"
                           xFract="0.49373934"
                           y3="2.10643"
                           yFract="0.24957701"
                           z3="6.36385"
                           zFract="0.28640189"/>
                     <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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                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <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="H"
                           id="a1"
                           x3="6.35512"
                           xFract="0.7529763"
                           y3="6.32478"
                           yFract="0.74938152"
                           z3="10.02554"
                           zFract="0.45119442"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2130"
                           xFract="0.49917062"
                           y3="4.20937"
                           yFract="0.49874052"
                           z3="6.39643"
                           zFract="0.28786814"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35743"
                           xFract="0.75325"
                           y3="0.03979"
                           yFract="0.00471445"
                           z3="4.22058"
                           zFract="0.18994509"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01195"
                           xFract="0.00141588"
                           y3="0.0151"
                           yFract="0.0017891"
                           z3="6.34133"
                           zFract="0.28538839"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00387"
                           xFract="-0.00045853"
                           y3="2.12583"
                           yFract="0.25187559"
                           z3="4.18226"
                           zFract="0.18822052"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3341"
                           xFract="0.75048578"
                           y3="4.09929"
                           yFract="0.48569787"
                           z3="8.47684"
                           zFract="0.38149595"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12614"
                           xFract="0.25191232"
                           y3="4.21381"
                           yFract="0.49926659"
                           z3="4.21476"
                           zFract="0.18968317"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07274"
                           xFract="0.24558531"
                           y3="2.08285"
                           yFract="0.24678318"
                           z3="6.33649"
                           zFract="0.28517057"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34773"
                           xFract="0.75210071"
                           y3="0.10095"
                           yFract="0.0119609"
                           z3="8.46543"
                           zFract="0.38098245"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20726"
                           xFract="0.49849052"
                           y3="0.01184"
                           yFract="0.00140284"
                           z3="6.34812"
                           zFract="0.28569397"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.13917"
                           xFract="0.49042299"
                           y3="6.33914"
                           yFract="0.75108294"
                           z3="8.49035"
                           zFract="0.38210396"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1944"
                           xFract="0.49696682"
                           y3="2.09468"
                           yFract="0.24818483"
                           z3="4.20014"
                           zFract="0.1890252"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12241"
                           xFract="0.25147038"
                           y3="-0.00332"
                           yFract="-0.00039336"
                           z3="8.62382"
                           zFract="0.38811071"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28776"
                           xFract="0.74499526"
                           y3="2.10656"
                           yFract="0.24959242"
                           z3="6.35298"
                           zFract="0.28591269"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03025"
                           xFract="0.00358412"
                           y3="6.35941"
                           yFract="0.7534846"
                           z3="4.18187"
                           zFract="0.18820297"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1325"
                           xFract="0.25266588"
                           y3="0.0090"
                           yFract="0.00106635"
                           z3="4.1763"
                           zFract="0.1879523"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13306"
                           xFract="0.25273223"
                           y3="6.37046"
                           yFract="0.75479384"
                           z3="6.32378"
                           zFract="0.28459856"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30259"
                           xFract="0.74675237"
                           y3="4.18257"
                           yFract="0.49556517"
                           z3="4.24596"
                           zFract="0.19108731"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.19954"
                           xFract="0.02364218"
                           y3="6.34558"
                           yFract="0.75184597"
                           z3="8.42214"
                           zFract="0.3790342"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34037"
                           xFract="0.75122867"
                           y3="6.35956"
                           yFract="0.75350237"
                           z3="6.19582"
                           zFract="0.27883978"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11961"
                           xFract="0.25113863"
                           y3="4.2035"
                           yFract="0.49804502"
                           z3="8.46946"
                           zFract="0.38116382"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21034"
                           xFract="0.49885545"
                           y3="2.08028"
                           yFract="0.24647867"
                           z3="8.48945"
                           zFract="0.38206346"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18783"
                           xFract="0.49618839"
                           y3="6.34248"
                           yFract="0.75147867"
                           z3="4.22342"
                           zFract="0.19007291"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00898"
                           xFract="-0.00106398"
                           y3="2.07814"
                           yFract="0.24622512"
                           z3="8.54056"
                           zFract="0.38436364"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00186"
                           xFract="0.00022038"
                           y3="4.23659"
                           yFract="0.50196564"
                           z3="6.34287"
                           zFract="0.2854577"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="8.42095"
                           xFract="0.99774289"
                           y3="2.1015"
                           yFract="0.24899289"
                           z3="6.24793"
                           zFract="0.28118497"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1154"
                           xFract="0.25063981"
                           y3="-0.01191"
                           yFract="-0.00141114"
                           z3="6.16972"
                           zFract="0.27766517"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.37516"
                           xFract="0.99231754"
                           y3="0.17943"
                           yFract="0.02125948"
                           z3="4.25179"
                           zFract="0.19134968"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.03557"
                           xFract="-0.00421445"
                           y3="8.34456"
                           yFract="0.98869194"
                           z3="8.47222"
                           zFract="0.38128803"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23353791"
                           y3="2.18643"
                           yFract="0.25905569"
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                           zFract="0.18973717"/>
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                           yFract="0.2518519"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.49336848"
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                           yFract="0.24955095"
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                           zFract="0.28621782"/>
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <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>
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                  <atomArray>
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                           xFract="0.75295972"
                           y3="6.32474"
                           yFract="0.74937678"
                           z3="10.02646"
                           zFract="0.45123582"/>
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                           x3="4.21284"
                           xFract="0.49915166"
                           y3="4.20934"
                           yFract="0.49873697"
                           z3="6.39648"
                           zFract="0.28787039"/>
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                           xFract="0.75324763"
                           y3="0.0396"
                           yFract="0.00469194"
                           z3="4.22068"
                           zFract="0.18994959"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.01207"
                           xFract="0.00143009"
                           y3="0.01523"
                           yFract="0.0018045"
                           z3="6.34135"
                           zFract="0.28538929"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0037"
                           xFract="-0.00043839"
                           y3="2.12587"
                           yFract="0.25188033"
                           z3="4.18223"
                           zFract="0.18821917"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33415"
                           xFract="0.75049171"
                           y3="4.09925"
                           yFract="0.48569313"
                           z3="8.47716"
                           zFract="0.38151035"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12626"
                           xFract="0.25192654"
                           y3="4.21387"
                           yFract="0.4992737"
                           z3="4.21484"
                           zFract="0.18968677"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07265"
                           xFract="0.24557464"
                           y3="2.08283"
                           yFract="0.24678081"
                           z3="6.33631"
                           zFract="0.28516247"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34776"
                           xFract="0.75210427"
                           y3="0.10103"
                           yFract="0.01197038"
                           z3="8.46597"
                           zFract="0.38100675"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20717"
                           xFract="0.49847986"
                           y3="0.01185"
                           yFract="0.00140403"
                           z3="6.3482"
                           zFract="0.28569757"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.13904"
                           xFract="0.49040758"
                           y3="6.33926"
                           yFract="0.75109716"
                           z3="8.49087"
                           zFract="0.38212736"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.19431"
                           xFract="0.49695616"
                           y3="2.09462"
                           yFract="0.24817773"
                           z3="4.20015"
                           zFract="0.18902565"/>
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                           id="a23"
                           x3="2.12238"
                           xFract="0.25146682"
                           y3="-0.00334"
                           yFract="-0.00039573"
                           z3="8.6239"
                           zFract="0.38811431"/>
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                           id="a24"
                           x3="6.28772"
                           xFract="0.74499052"
                           y3="2.10658"
                           yFract="0.24959479"
                           z3="6.35339"
                           zFract="0.28593114"/>
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                           x3="0.03013"
                           xFract="0.00356991"
                           y3="6.35942"
                           yFract="0.75348578"
                           z3="4.18186"
                           zFract="0.18820252"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.13249"
                           xFract="0.25266469"
                           y3="0.00906"
                           yFract="0.00107346"
                           z3="4.17632"
                           zFract="0.1879532"/>
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                           id="a28"
                           x3="2.13312"
                           xFract="0.25273934"
                           y3="6.37049"
                           yFract="0.75479739"
                           z3="6.32416"
                           zFract="0.28461566"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="6.30252"
                           xFract="0.74674408"
                           y3="4.18269"
                           yFract="0.49557938"
                           z3="4.24608"
                           zFract="0.19109271"/>
                     <atom elementType="Zn"
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                           x3="0.19991"
                           xFract="0.02368602"
                           y3="6.34566"
                           yFract="0.75185545"
                           z3="8.42254"
                           zFract="0.37905221"/>
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                           x3="6.34035"
                           xFract="0.7512263"
                           y3="6.35962"
                           yFract="0.75350948"
                           z3="6.19614"
                           zFract="0.27885419"/>
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                           x3="2.11953"
                           xFract="0.25112915"
                           y3="4.20372"
                           yFract="0.49807109"
                           z3="8.4696"
                           zFract="0.38117012"/>
                     <atom elementType="Zn"
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                           x3="4.21035"
                           xFract="0.49885664"
                           y3="2.08043"
                           yFract="0.24649645"
                           z3="8.48928"
                           zFract="0.38205581"/>
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                           xFract="0.4962109"
                           y3="6.34237"
                           yFract="0.75146564"
                           z3="4.22355"
                           zFract="0.19007876"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00106043"
                           y3="2.07805"
                           yFract="0.24621445"
                           z3="8.54059"
                           zFract="0.38436499"/>
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                           x3="0.00193"
                           xFract="0.00022867"
                           y3="4.23661"
                           yFract="0.50196801"
                           z3="6.34301"
                           zFract="0.285464"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99772986"
                           y3="2.10151"
                           yFract="0.24899408"
                           z3="6.24786"
                           zFract="0.28118182"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a20 a71" order="S"/>
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                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a53" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <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="H"
                           id="a1"
                           x3="6.35253"
                           xFract="0.75266943"
                           y3="6.32452"
                           yFract="0.74935071"
                           z3="10.02842"
                           zFract="0.45132403"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21101"
                           xFract="0.49893483"
                           y3="4.20862"
                           yFract="0.49865166"
                           z3="6.39674"
                           zFract="0.28788209"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35741"
                           xFract="0.75324763"
                           y3="0.03771"
                           yFract="0.00446801"
                           z3="4.22093"
                           zFract="0.18996085"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01319"
                           xFract="0.0015628"
                           y3="0.01658"
                           yFract="0.00196445"
                           z3="6.34141"
                           zFract="0.28539199"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0016"
                           xFract="-0.00018957"
                           y3="2.12625"
                           yFract="0.25192536"
                           z3="4.18174"
                           zFract="0.18819712"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33453"
                           xFract="0.75053673"
                           y3="4.09962"
                           yFract="0.48573697"
                           z3="8.47982"
                           zFract="0.38163006"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12718"
                           xFract="0.25203555"
                           y3="4.21433"
                           yFract="0.4993282"
                           z3="4.21529"
                           zFract="0.18970702"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07227"
                           xFract="0.24552962"
                           y3="2.08257"
                           yFract="0.24675"
                           z3="6.33408"
                           zFract="0.28506211"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34764"
                           xFract="0.75209005"
                           y3="0.10167"
                           yFract="0.01204621"
                           z3="8.47086"
                           zFract="0.38122682"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2062"
                           xFract="0.49836493"
                           y3="0.01245"
                           yFract="0.00147512"
                           z3="6.34894"
                           zFract="0.28573087"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.13835"
                           xFract="0.49032583"
                           y3="6.34008"
                           yFract="0.75119431"
                           z3="8.49511"
                           zFract="0.38231818"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19362"
                           xFract="0.49687441"
                           y3="2.09434"
                           yFract="0.24814455"
                           z3="4.20076"
                           zFract="0.18905311"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12191"
                           xFract="0.25141114"
                           y3="-0.00385"
                           yFract="-0.00045616"
                           z3="8.62486"
                           zFract="0.38815752"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28721"
                           xFract="0.74493009"
                           y3="2.10689"
                           yFract="0.24963152"
                           z3="6.35641"
                           zFract="0.28606706"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.02918"
                           xFract="0.00345735"
                           y3="6.35944"
                           yFract="0.75348815"
                           z3="4.18153"
                           zFract="0.18818767"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13268"
                           xFract="0.2526872"
                           y3="0.00954"
                           yFract="0.00113033"
                           z3="4.17669"
                           zFract="0.18796985"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13371"
                           xFract="0.25280924"
                           y3="6.37072"
                           yFract="0.75482464"
                           z3="6.32729"
                           zFract="0.28475653"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30173"
                           xFract="0.74665047"
                           y3="4.18396"
                           yFract="0.49572986"
                           z3="4.24659"
                           zFract="0.19111566"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.20331"
                           xFract="0.02408886"
                           y3="6.34637"
                           yFract="0.75193957"
                           z3="8.42646"
                           zFract="0.37922862"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3401"
                           xFract="0.75119668"
                           y3="6.35982"
                           yFract="0.75353318"
                           z3="6.19799"
                           zFract="0.27893744"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11825"
                           xFract="0.25097749"
                           y3="4.20642"
                           yFract="0.498391"
                           z3="8.47139"
                           zFract="0.38125068"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2103"
                           xFract="0.49885071"
                           y3="2.08219"
                           yFract="0.24670498"
                           z3="8.48873"
                           zFract="0.38203105"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18953"
                           xFract="0.49638981"
                           y3="6.34126"
                           yFract="0.75133412"
                           z3="4.22426"
                           zFract="0.19011071"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00839"
                           xFract="-0.00099408"
                           y3="2.07773"
                           yFract="0.24617654"
                           z3="8.54118"
                           zFract="0.38439154"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00291"
                           xFract="0.00034479"
                           y3="4.23645"
                           yFract="0.50194905"
                           z3="6.34448"
                           zFract="0.28553015"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.41987"
                           xFract="0.99761493"
                           y3="2.10136"
                           yFract="0.2489763"
                           z3="6.24743"
                           zFract="0.28116247"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11482"
                           xFract="0.25057109"
                           y3="-0.01203"
                           yFract="-0.00142536"
                           z3="6.17082"
                           zFract="0.27771467"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.37234"
                           xFract="0.99198341"
                           y3="0.17968"
                           yFract="0.0212891"
                           z3="4.25289"
                           zFract="0.19139919"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00405924"
                           y3="8.34275"
                           yFract="0.98847749"
                           z3="8.47201"
                           zFract="0.38127858"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23340521"
                           y3="2.18501"
                           yFract="0.25888744"
                           z3="4.21502"
                           zFract="0.18969487"/>
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                           xFract="0.23686493"
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                           yFract="0.2517346"
                           z3="8.47848"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49351066"
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                           yFract="0.24963863"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.03351"
                           yFract="0.00397038"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.76754976"
                           y3="2.0758"
                           yFract="0.24594787"
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                           xFract="0.7635391"
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                           yFract="0.24898578"
                           z3="8.82371"
                           zFract="0.39710666"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.98674052"
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                           yFract="0.75403555"
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                           zFract="0.28447075"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.11857"
                           xFract="0.2510154"
                           y3="4.22421"
                           yFract="0.50049882"
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                           zFract="0.28452025"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.32">
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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="6.32432"
                           yFract="0.74932701"
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                           y3="0.03562"
                           yFract="0.00422038"
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                           xFract="0.2500"
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                           xFract="0.00170735"
                           y3="0.01809"
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                           xFract="0.00009953"
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                           yFract="0.25197393"
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                           zFract="0.0000"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           y3="4.10026"
                           yFract="0.4858128"
                           z3="8.48261"
                           zFract="0.38175563"/>
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                           y3="4.21479"
                           yFract="0.4993827"
                           z3="4.21571"
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                           y3="2.08227"
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                           yFract="0.01212678"
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                           y3="0.01326"
                           yFract="0.00157109"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.2200"
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                           z3="8.49958"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00118957"
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                           y3="6.37095"
                           yFract="0.7548519"
                           z3="6.33059"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           yFract="0.0000"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.18537"
                           yFract="0.49589692"
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                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
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                     <bond atomRefs2="a39 a70" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.34573"
                           xFract="0.75186374"
                           y3="6.32395"
                           yFract="0.74928318"
                           z3="10.03957"
                           zFract="0.45182583"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2057"
                           xFract="0.49830569"
                           y3="4.20605"
                           yFract="0.49834716"
                           z3="6.39826"
                           zFract="0.2879505"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35782"
                           xFract="0.75329621"
                           y3="0.03296"
                           yFract="0.00390521"
                           z3="4.22085"
                           zFract="0.18995725"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01571"
                           xFract="0.00186137"
                           y3="0.02012"
                           yFract="0.00238389"
                           z3="6.34185"
                           zFract="0.28541179"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00203"
                           xFract="0.00024052"
                           y3="2.12721"
                           yFract="0.2520391"
                           z3="4.18008"
                           zFract="0.18812241"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33566"
                           xFract="0.75067062"
                           y3="4.1028"
                           yFract="0.48611374"
                           z3="8.48786"
                           zFract="0.3819919"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12943"
                           xFract="0.25230213"
                           y3="4.21595"
                           yFract="0.49952014"
                           z3="4.21607"
                           zFract="0.18974212"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07198"
                           xFract="0.24549526"
                           y3="2.08175"
                           yFract="0.24665284"
                           z3="6.32669"
                           zFract="0.28472952"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34631"
                           xFract="0.75193246"
                           y3="0.10271"
                           yFract="0.01216943"
                           z3="8.48614"
                           zFract="0.38191449"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20327"
                           xFract="0.49801777"
                           y3="0.01504"
                           yFract="0.00178199"
                           z3="6.35231"
                           zFract="0.28588254"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.13823"
                           xFract="0.49031161"
                           y3="6.34216"
                           yFract="0.75144076"
                           z3="8.50846"
                           zFract="0.38291899"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19218"
                           xFract="0.49670379"
                           y3="2.09385"
                           yFract="0.24808649"
                           z3="4.20369"
                           zFract="0.18918497"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12043"
                           xFract="0.25123578"
                           y3="-0.00581"
                           yFract="-0.00068839"
                           z3="8.62887"
                           zFract="0.38833798"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28558"
                           xFract="0.74473697"
                           y3="2.10789"
                           yFract="0.24975"
                           z3="6.36418"
                           zFract="0.28641674"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.02727"
                           xFract="0.00323104"
                           y3="6.35918"
                           yFract="0.75345735"
                           z3="4.18048"
                           zFract="0.18814041"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13401"
                           xFract="0.25284479"
                           y3="0.01008"
                           yFract="0.00119431"
                           z3="4.17847"
                           zFract="0.18804995"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13565"
                           xFract="0.2530391"
                           y3="6.37153"
                           yFract="0.75492062"
                           z3="6.33597"
                           zFract="0.28514716"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.2997"
                           xFract="0.74640995"
                           y3="4.18732"
                           yFract="0.49612796"
                           z3="4.24764"
                           zFract="0.19116292"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.21291"
                           xFract="0.0252263"
                           y3="6.34829"
                           yFract="0.75216706"
                           z3="8.43891"
                           zFract="0.37978893"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33959"
                           xFract="0.75113626"
                           y3="6.35951"
                           yFract="0.75349645"
                           z3="6.20236"
                           zFract="0.27913411"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1135"
                           xFract="0.25041469"
                           y3="4.21526"
                           yFract="0.49943839"
                           z3="8.47825"
                           zFract="0.38155941"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20932"
                           xFract="0.4987346"
                           y3="2.08785"
                           yFract="0.24737559"
                           z3="8.48983"
                           zFract="0.38208056"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19291"
                           xFract="0.49679028"
                           y3="6.33787"
                           yFract="0.75093246"
                           z3="4.22564"
                           zFract="0.19017282"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0059"
                           xFract="-0.00069905"
                           y3="2.07785"
                           yFract="0.24619076"
                           z3="8.54382"
                           zFract="0.38451035"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00603"
                           xFract="0.00071445"
                           y3="4.23544"
                           yFract="0.50182938"
                           z3="6.34986"
                           zFract="0.28577228"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.41723"
                           xFract="0.99730213"
                           y3="2.10063"
                           yFract="0.24888981"
                           z3="6.24651"
                           zFract="0.28112106"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11363"
                           xFract="0.25043009"
                           y3="-0.01199"
                           yFract="-0.00142062"
                           z3="6.17447"
                           zFract="0.27787894"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.36419"
                           xFract="0.99101777"
                           y3="0.18095"
                           yFract="0.02143957"
                           z3="4.25654"
                           zFract="0.19156346"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00340521"
                           y3="8.33768"
                           yFract="0.98787678"
                           z3="8.47221"
                           zFract="0.38128758"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="1.96686"
                           xFract="0.23304028"
                           y3="2.18108"
                           yFract="0.2584218"
                           z3="4.2120"
                           zFract="0.18955896"/>
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                           x3="1.99541"
                           xFract="0.23642299"
                           y3="2.12213"
                           yFract="0.2514372"
                           z3="8.47561"
                           zFract="0.38144059"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.16957"
                           xFract="0.49402488"
                           y3="2.10924"
                           yFract="0.24990995"
                           z3="6.35761"
                           zFract="0.28612106"/>
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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="0.75024526"
                           y3="0.03005"
                           yFract="0.00356043"
                           z3="6.41236"
                           zFract="0.28858506"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.5149218"
                           y3="-0.02276"
                           yFract="-0.00269668"
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                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <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="H"
                           id="a1"
                           x3="6.34372"
                           xFract="0.75162559"
                           y3="6.32393"
                           yFract="0.74928081"
                           z3="10.05078"
                           zFract="0.45233033"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20827"
                           xFract="0.49861019"
                           y3="4.20753"
                           yFract="0.49852251"
                           z3="6.40305"
                           zFract="0.28816607"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35793"
                           xFract="0.75330924"
                           y3="0.03626"
                           yFract="0.00429621"
                           z3="4.22203"
                           zFract="0.19001035"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0125"
                           xFract="0.00148104"
                           y3="0.01784"
                           yFract="0.00211374"
                           z3="6.34383"
                           zFract="0.2855009"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00925"
                           xFract="-0.00109597"
                           y3="2.12681"
                           yFract="0.25199171"
                           z3="4.1809"
                           zFract="0.18815932"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33644"
                           xFract="0.75076303"
                           y3="4.10565"
                           yFract="0.48645142"
                           z3="8.49065"
                           zFract="0.38211746"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12785"
                           xFract="0.25211493"
                           y3="4.21775"
                           yFract="0.49973341"
                           z3="4.21573"
                           zFract="0.18972682"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0729"
                           xFract="0.24560427"
                           y3="2.08223"
                           yFract="0.24670972"
                           z3="6.32716"
                           zFract="0.28475068"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34528"
                           xFract="0.75181043"
                           y3="0.10027"
                           yFract="0.01188033"
                           z3="8.48899"
                           zFract="0.38204275"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20474"
                           xFract="0.49819194"
                           y3="0.01497"
                           yFract="0.0017737"
                           z3="6.35713"
                           zFract="0.28609946"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.14035"
                           xFract="0.4905628"
                           y3="6.34205"
                           yFract="0.75142773"
                           z3="8.51483"
                           zFract="0.38320567"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19382"
                           xFract="0.4968981"
                           y3="2.09359"
                           yFract="0.24805569"
                           z3="4.2049"
                           zFract="0.18923942"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12115"
                           xFract="0.25132109"
                           y3="-0.00559"
                           yFract="-0.00066232"
                           z3="8.63204"
                           zFract="0.38848065"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28621"
                           xFract="0.74481161"
                           y3="2.10765"
                           yFract="0.24972156"
                           z3="6.3646"
                           zFract="0.28643564"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.02998"
                           xFract="0.00355213"
                           y3="6.35854"
                           yFract="0.75338152"
                           z3="4.18192"
                           zFract="0.18820522"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13536"
                           xFract="0.25300474"
                           y3="0.00715"
                           yFract="0.00084716"
                           z3="4.17999"
                           zFract="0.18811836"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13664"
                           xFract="0.2531564"
                           y3="6.37252"
                           yFract="0.75503791"
                           z3="6.33649"
                           zFract="0.28517057"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30117"
                           xFract="0.74658412"
                           y3="4.18539"
                           yFract="0.49589929"
                           z3="4.24932"
                           zFract="0.19123852"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.2119"
                           xFract="0.02510664"
                           y3="6.34764"
                           yFract="0.75209005"
                           z3="8.44109"
                           zFract="0.37988704"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34054"
                           xFract="0.75124882"
                           y3="6.35856"
                           yFract="0.75338389"
                           z3="6.2050"
                           zFract="0.27925293"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11339"
                           xFract="0.25040166"
                           y3="4.21456"
                           yFract="0.49935545"
                           z3="8.48196"
                           zFract="0.38172637"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20695"
                           xFract="0.49845379"
                           y3="2.0877"
                           yFract="0.24735782"
                           z3="8.4945"
                           zFract="0.38229073"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19048"
                           xFract="0.49650237"
                           y3="6.33872"
                           yFract="0.75103318"
                           z3="4.2259"
                           zFract="0.19018452"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0048"
                           xFract="-0.00056872"
                           y3="2.0789"
                           yFract="0.24631517"
                           z3="8.54594"
                           zFract="0.38460576"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00498"
                           xFract="0.00059005"
                           y3="4.23559"
                           yFract="0.50184716"
                           z3="6.35221"
                           zFract="0.28587804"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.41715"
                           xFract="0.99729265"
                           y3="2.10088"
                           yFract="0.24891943"
                           z3="6.24574"
                           zFract="0.28108641"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11492"
                           xFract="0.25058294"
                           y3="-0.01043"
                           yFract="-0.00123578"
                           z3="6.1752"
                           zFract="0.27791179"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.3627"
                           xFract="0.99084123"
                           y3="0.18164"
                           yFract="0.02152133"
                           z3="4.25754"
                           zFract="0.19160846"/>
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                           xFract="-0.00309953"
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                           yFract="0.98783768"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <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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                  <atomArray>
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                           xFract="0.75153791"
                           y3="6.32397"
                           yFract="0.74928555"
                           z3="10.05095"
                           zFract="0.45233798"/>
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                           x3="4.20873"
                           xFract="0.49866469"
                           y3="4.20781"
                           yFract="0.49855569"
                           z3="6.40395"
                           zFract="0.28820657"/>
                     <atom elementType="Ni"
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                           x3="6.35787"
                           xFract="0.75330213"
                           y3="0.03674"
                           yFract="0.00435308"
                           z3="4.22225"
                           zFract="0.19002025"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01198"
                           xFract="0.00141943"
                           y3="0.01747"
                           yFract="0.00206991"
                           z3="6.34424"
                           zFract="0.28551935"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01045"
                           xFract="-0.00123815"
                           y3="2.12677"
                           yFract="0.25198697"
                           z3="4.18114"
                           zFract="0.18817012"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33657"
                           xFract="0.75077844"
                           y3="4.1060"
                           yFract="0.48649289"
                           z3="8.49106"
                           zFract="0.38213591"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12753"
                           xFract="0.25207701"
                           y3="4.21796"
                           yFract="0.49975829"
                           z3="4.21574"
                           zFract="0.18972727"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07307"
                           xFract="0.24562441"
                           y3="2.08238"
                           yFract="0.24672749"
                           z3="6.3273"
                           zFract="0.28475698"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34517"
                           xFract="0.75179739"
                           y3="0.09992"
                           yFract="0.01183886"
                           z3="8.48933"
                           zFract="0.38205806"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20504"
                           xFract="0.49822749"
                           y3="0.01492"
                           yFract="0.00176777"
                           z3="6.35798"
                           zFract="0.28613771"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.14052"
                           xFract="0.49058294"
                           y3="6.34197"
                           yFract="0.75141825"
                           z3="8.51584"
                           zFract="0.38325113"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19409"
                           xFract="0.49693009"
                           y3="2.09356"
                           yFract="0.24805213"
                           z3="4.20511"
                           zFract="0.18924887"/>
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                           id="a23"
                           x3="2.12128"
                           xFract="0.25133649"
                           y3="-0.0056"
                           yFract="-0.00066351"
                           z3="8.63265"
                           zFract="0.3885081"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28633"
                           xFract="0.74482583"
                           y3="2.1076"
                           yFract="0.24971564"
                           z3="6.36465"
                           zFract="0.28643789"/>
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                           x3="0.03044"
                           xFract="0.00360664"
                           y3="6.35845"
                           yFract="0.75337085"
                           z3="4.1822"
                           zFract="0.18821782"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.13555"
                           xFract="0.25302725"
                           y3="0.00668"
                           yFract="0.00079147"
                           z3="4.18028"
                           zFract="0.18813141"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13681"
                           xFract="0.25317654"
                           y3="6.37271"
                           yFract="0.75506043"
                           z3="6.33653"
                           zFract="0.28517237"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="6.30138"
                           xFract="0.746609"
                           y3="4.18509"
                           yFract="0.49586374"
                           z3="4.24962"
                           zFract="0.19125203"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.21188"
                           xFract="0.02510427"
                           y3="6.34753"
                           yFract="0.75207701"
                           z3="8.44138"
                           zFract="0.37990009"/>
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                           id="a35"
                           x3="6.34063"
                           xFract="0.75125948"
                           y3="6.35839"
                           yFract="0.75336374"
                           z3="6.20527"
                           zFract="0.27926508"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11349"
                           xFract="0.25041351"
                           y3="4.21441"
                           yFract="0.49933768"
                           z3="8.48261"
                           zFract="0.38175563"/>
                     <atom elementType="Zn"
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                           x3="4.20651"
                           xFract="0.49840166"
                           y3="2.08764"
                           yFract="0.24735071"
                           z3="8.49539"
                           zFract="0.38233078"/>
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                           x3="4.19004"
                           xFract="0.49645024"
                           y3="6.33888"
                           yFract="0.75105213"
                           z3="4.22595"
                           zFract="0.19018677"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a40"
                           x3="-0.00466"
                           xFract="-0.00055213"
                           y3="2.07907"
                           yFract="0.24633531"
                           z3="8.54633"
                           zFract="0.38462331"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00482"
                           xFract="0.00057109"
                           y3="4.2356"
                           yFract="0.50184834"
                           z3="6.35259"
                           zFract="0.28589514"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.41707"
                           xFract="0.99728318"
                           y3="2.10092"
                           yFract="0.24892417"
                           z3="6.24563"
                           zFract="0.28108146"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11515"
                           xFract="0.25061019"
                           y3="-0.01019"
                           yFract="-0.00120735"
                           z3="6.1753"
                           zFract="0.27791629"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.99081517"
                           y3="0.18173"
                           yFract="0.02153199"
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                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <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="H"
                           id="a1"
                           x3="6.34041"
                           xFract="0.75123341"
                           y3="6.32414"
                           yFract="0.74930569"
                           z3="10.05229"
                           zFract="0.45239829"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21024"
                           xFract="0.4988436"
                           y3="4.20874"
                           yFract="0.49866588"
                           z3="6.40717"
                           zFract="0.28835149"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35756"
                           xFract="0.7532654"
                           y3="0.03805"
                           yFract="0.00450829"
                           z3="4.22299"
                           zFract="0.19005356"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01036"
                           xFract="0.00122749"
                           y3="0.01639"
                           yFract="0.00194194"
                           z3="6.34582"
                           zFract="0.28559046"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01297"
                           xFract="-0.00153673"
                           y3="2.1267"
                           yFract="0.25197867"
                           z3="4.18207"
                           zFract="0.18821197"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33699"
                           xFract="0.7508282"
                           y3="4.10695"
                           yFract="0.48660545"
                           z3="8.4925"
                           zFract="0.38220072"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12637"
                           xFract="0.25193957"
                           y3="4.21849"
                           yFract="0.49982109"
                           z3="4.21595"
                           zFract="0.18973672"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07366"
                           xFract="0.24569431"
                           y3="2.0830"
                           yFract="0.24680095"
                           z3="6.32776"
                           zFract="0.28477768"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3449"
                           xFract="0.7517654"
                           y3="0.09891"
                           yFract="0.01171919"
                           z3="8.49048"
                           zFract="0.38210981"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20611"
                           xFract="0.49835427"
                           y3="0.01477"
                           yFract="0.00175"
                           z3="6.36091"
                           zFract="0.28626958"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.14082"
                           xFract="0.49061848"
                           y3="6.34164"
                           yFract="0.75137915"
                           z3="8.51937"
                           zFract="0.38340999"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1950"
                           xFract="0.49703791"
                           y3="2.09347"
                           yFract="0.24804147"
                           z3="4.20588"
                           zFract="0.18928353"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12169"
                           xFract="0.25138507"
                           y3="-0.00579"
                           yFract="-0.00068602"
                           z3="8.63492"
                           zFract="0.38861026"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.2867"
                           xFract="0.74486967"
                           y3="2.10739"
                           yFract="0.24969076"
                           z3="6.36492"
                           zFract="0.28645005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03198"
                           xFract="0.0037891"
                           y3="6.35817"
                           yFract="0.75333768"
                           z3="4.18318"
                           zFract="0.18826193"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13615"
                           xFract="0.25309834"
                           y3="0.00519"
                           yFract="0.00061493"
                           z3="4.1814"
                           zFract="0.18818182"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13742"
                           xFract="0.25324882"
                           y3="6.37346"
                           yFract="0.75514929"
                           z3="6.33669"
                           zFract="0.28517957"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30199"
                           xFract="0.74668128"
                           y3="4.1842"
                           yFract="0.49575829"
                           z3="4.2507"
                           zFract="0.19130063"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.21236"
                           xFract="0.02516114"
                           y3="6.34718"
                           yFract="0.75203555"
                           z3="8.4424"
                           zFract="0.37994599"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34075"
                           xFract="0.7512737"
                           y3="6.35784"
                           yFract="0.75329858"
                           z3="6.2058"
                           zFract="0.27928893"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11394"
                           xFract="0.25046682"
                           y3="4.21398"
                           yFract="0.49928673"
                           z3="8.48498"
                           zFract="0.38186229"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2049"
                           xFract="0.4982109"
                           y3="2.08747"
                           yFract="0.24733057"
                           z3="8.49863"
                           zFract="0.3824766"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18854"
                           xFract="0.49627251"
                           y3="6.33942"
                           yFract="0.75111611"
                           z3="4.22612"
                           zFract="0.19019442"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0042"
                           xFract="-0.00049763"
                           y3="2.07965"
                           yFract="0.24640403"
                           z3="8.5478"
                           zFract="0.38468947"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00439"
                           xFract="0.00052014"
                           y3="4.23562"
                           yFract="0.50185071"
                           z3="6.35392"
                           zFract="0.285955"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.41664"
                           xFract="0.99723223"
                           y3="2.1010"
                           yFract="0.24893365"
                           z3="6.24531"
                           zFract="0.28106706"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11592"
                           xFract="0.25070142"
                           y3="-0.00947"
                           yFract="-0.00112204"
                           z3="6.17567"
                           zFract="0.27793294"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.36163"
                           xFract="0.99071445"
                           y3="0.1820"
                           yFract="0.02156398"
                           z3="4.25821"
                           zFract="0.19163861"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02465"
                           xFract="-0.00292062"
                           y3="8.33704"
                           yFract="0.98780095"
                           z3="8.47682"
                           zFract="0.38149505"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23328199"
                           y3="2.18136"
                           yFract="0.25845498"
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                           zFract="0.18956526"/>
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                           xFract="0.23645498"
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                           yFract="0.25197986"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49413744"
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                           yFract="0.24983531"
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                           zFract="0.28612601"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.25111019"
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                           yFract="0.50087559"
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                     <bond atomRefs2="a36 a51" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75111137"
                           y3="6.32429"
                           yFract="0.74932346"
                           z3="10.05485"
                           zFract="0.4525135"/>
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                           xFract="0.49888507"
                           y3="4.20897"
                           yFract="0.49869313"
                           z3="6.40882"
                           zFract="0.28842574"/>
                     <atom elementType="Ni"
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                           x3="6.35713"
                           xFract="0.75321445"
                           y3="0.03761"
                           yFract="0.00445616"
                           z3="4.22323"
                           zFract="0.19006436"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01015"
                           xFract="0.00120261"
                           y3="0.0164"
                           yFract="0.00194313"
                           z3="6.34683"
                           zFract="0.28563591"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0097"
                           xFract="-0.00114929"
                           y3="2.12677"
                           yFract="0.25198697"
                           z3="4.18278"
                           zFract="0.18824392"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33718"
                           xFract="0.75085071"
                           y3="4.10662"
                           yFract="0.48656635"
                           z3="8.49309"
                           zFract="0.38222727"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12581"
                           xFract="0.25187322"
                           y3="4.21818"
                           yFract="0.49978436"
                           z3="4.2165"
                           zFract="0.18976148"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07393"
                           xFract="0.2457263"
                           y3="2.08357"
                           yFract="0.24686848"
                           z3="6.32794"
                           zFract="0.28478578"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34518"
                           xFract="0.75179858"
                           y3="0.09903"
                           yFract="0.01173341"
                           z3="8.49085"
                           zFract="0.38212646"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20662"
                           xFract="0.49841469"
                           y3="0.01471"
                           yFract="0.00174289"
                           z3="6.36214"
                           zFract="0.28632493"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.14013"
                           xFract="0.49053673"
                           y3="6.34128"
                           yFract="0.75133649"
                           z3="8.52088"
                           zFract="0.38347795"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.19523"
                           xFract="0.49706517"
                           y3="2.09351"
                           yFract="0.24804621"
                           z3="4.20631"
                           zFract="0.18930288"/>
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                           id="a23"
                           x3="2.12173"
                           xFract="0.25138981"
                           y3="-0.00627"
                           yFract="-0.00074289"
                           z3="8.63632"
                           zFract="0.38867327"/>
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                           id="a24"
                           x3="6.28678"
                           xFract="0.74487915"
                           y3="2.10728"
                           yFract="0.24967773"
                           z3="6.36523"
                           zFract="0.286464"/>
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                           x3="0.03241"
                           xFract="0.00384005"
                           y3="6.35819"
                           yFract="0.75334005"
                           z3="4.18362"
                           zFract="0.18828173"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.1362"
                           xFract="0.25310427"
                           y3="0.00492"
                           yFract="0.00058294"
                           z3="4.18209"
                           zFract="0.18821287"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1377"
                           xFract="0.25328199"
                           y3="6.37393"
                           yFract="0.75520498"
                           z3="6.3368"
                           zFract="0.28518452"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="6.30187"
                           xFract="0.74666706"
                           y3="4.18423"
                           yFract="0.49576185"
                           z3="4.25117"
                           zFract="0.19132178"/>
                     <atom elementType="Zn"
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                           x3="0.21397"
                           xFract="0.0253519"
                           y3="6.34715"
                           yFract="0.75203199"
                           z3="8.44292"
                           zFract="0.3799694"/>
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                           x3="6.34033"
                           xFract="0.75122393"
                           y3="6.35765"
                           yFract="0.75327607"
                           z3="6.20495"
                           zFract="0.27925068"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11449"
                           xFract="0.25053199"
                           y3="4.2141"
                           yFract="0.49930095"
                           z3="8.48625"
                           zFract="0.38191944"/>
                     <atom elementType="Zn"
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                           x3="4.20405"
                           xFract="0.49811019"
                           y3="2.08752"
                           yFract="0.24733649"
                           z3="8.50037"
                           zFract="0.38255491"/>
                     <atom elementType="Zn"
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                           x3="4.18803"
                           xFract="0.49621209"
                           y3="6.33953"
                           yFract="0.75112915"
                           z3="4.22623"
                           zFract="0.19019937"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
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                     <bond atomRefs2="a21 a64" order="S"/>
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                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
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                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
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                     <bond atomRefs2="a29 a66" order="S"/>
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                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
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                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <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="H"
                           id="a1"
                           x3="6.33321"
                           xFract="0.75038033"
                           y3="6.32518"
                           yFract="0.74942891"
                           z3="10.07019"
                           zFract="0.45320387"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21269"
                           xFract="0.49913389"
                           y3="4.21038"
                           yFract="0.49886019"
                           z3="6.41868"
                           zFract="0.28886949"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35454"
                           xFract="0.75290758"
                           y3="0.03502"
                           yFract="0.00414929"
                           z3="4.22471"
                           zFract="0.19013096"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00887"
                           xFract="0.00105095"
                           y3="0.01645"
                           yFract="0.00194905"
                           z3="6.35294"
                           zFract="0.28591089"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00988"
                           xFract="0.00117062"
                           y3="2.1272"
                           yFract="0.25203791"
                           z3="4.18702"
                           zFract="0.18843474"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33827"
                           xFract="0.75097986"
                           y3="4.10463"
                           yFract="0.48633057"
                           z3="8.49662"
                           zFract="0.38238614"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12246"
                           xFract="0.2514763"
                           y3="4.21633"
                           yFract="0.49956517"
                           z3="4.21982"
                           zFract="0.18991089"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07561"
                           xFract="0.24592536"
                           y3="2.08698"
                           yFract="0.24727251"
                           z3="6.32906"
                           zFract="0.28483618"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34685"
                           xFract="0.75199645"
                           y3="0.0998"
                           yFract="0.01182464"
                           z3="8.49307"
                           zFract="0.38222637"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20973"
                           xFract="0.49878318"
                           y3="0.01439"
                           yFract="0.00170498"
                           z3="6.36953"
                           zFract="0.28665752"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.1360"
                           xFract="0.49004739"
                           y3="6.33914"
                           yFract="0.75108294"
                           z3="8.52994"
                           zFract="0.38388569"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19658"
                           xFract="0.49722512"
                           y3="2.09375"
                           yFract="0.24807464"
                           z3="4.20889"
                           zFract="0.18941899"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12199"
                           xFract="0.25142062"
                           y3="-0.00914"
                           yFract="-0.00108294"
                           z3="8.64469"
                           zFract="0.38904995"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28728"
                           xFract="0.74493839"
                           y3="2.10662"
                           yFract="0.24959953"
                           z3="6.36708"
                           zFract="0.28654725"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03499"
                           xFract="0.00414573"
                           y3="6.35831"
                           yFract="0.75335427"
                           z3="4.18626"
                           zFract="0.18840054"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13648"
                           xFract="0.25313744"
                           y3="0.0033"
                           yFract="0.000391"
                           z3="4.18621"
                           zFract="0.18839829"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13936"
                           xFract="0.25347867"
                           y3="6.37679"
                           yFract="0.75554384"
                           z3="6.33745"
                           zFract="0.28521377"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30111"
                           xFract="0.74657701"
                           y3="4.1844"
                           yFract="0.49578199"
                           z3="4.25402"
                           zFract="0.19145005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.22361"
                           xFract="0.02649408"
                           y3="6.34691"
                           yFract="0.75200355"
                           z3="8.44599"
                           zFract="0.38010756"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3378"
                           xFract="0.75092417"
                           y3="6.35655"
                           yFract="0.75314573"
                           z3="6.19984"
                           zFract="0.2790207"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11775"
                           xFract="0.25091825"
                           y3="4.21486"
                           yFract="0.499391"
                           z3="8.49387"
                           zFract="0.38226238"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19896"
                           xFract="0.49750711"
                           y3="2.08779"
                           yFract="0.24736848"
                           z3="8.51081"
                           zFract="0.38302475"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18493"
                           xFract="0.49584479"
                           y3="6.34023"
                           yFract="0.75121209"
                           z3="4.22687"
                           zFract="0.19022817"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00376"
                           xFract="-0.0004455"
                           y3="2.08094"
                           yFract="0.24655687"
                           z3="8.55398"
                           zFract="0.3849676"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00533"
                           xFract="0.00063152"
                           y3="4.23502"
                           yFract="0.50177962"
                           z3="6.35842"
                           zFract="0.28615752"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.41221"
                           xFract="0.99670735"
                           y3="2.10038"
                           yFract="0.24886019"
                           z3="6.24539"
                           zFract="0.28107066"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11774"
                           xFract="0.25091706"
                           y3="-0.00925"
                           yFract="-0.00109597"
                           z3="6.17697"
                           zFract="0.27799145"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.35813"
                           xFract="0.99029976"
                           y3="0.18218"
                           yFract="0.02158531"
                           z3="4.25986"
                           zFract="0.19171287"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00273578"
                           y3="8.33521"
                           yFract="0.98758412"
                           z3="8.4854"
                           zFract="0.38188119"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2321564"
                           y3="2.18005"
                           yFract="0.25829976"
                           z3="4.21353"
                           zFract="0.18962781"/>
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                           xFract="0.23639573"
                           y3="2.13415"
                           yFract="0.25286137"
                           z3="8.46671"
                           zFract="0.38104005"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49467536"
                           y3="2.10763"
                           yFract="0.24971919"
                           z3="6.3614"
                           zFract="0.28629163"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75024171"
                           y3="0.01896"
                           yFract="0.00224645"
                           z3="6.42642"
                           zFract="0.28921782"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.35101"
                           xFract="0.51552251"
                           y3="-0.03109"
                           yFract="-0.00368365"
                           z3="4.28697"
                           zFract="0.19293294"/>
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                           xFract="0.50317062"
                           y3="0.05039"
                           yFract="0.00597038"
                           z3="8.49903"
                           zFract="0.3824946"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.46334"
                           xFract="0.76579858"
                           y3="2.07743"
                           yFract="0.246141"
                           z3="4.0848"
                           zFract="0.18383438"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.46119"
                           xFract="0.76554384"
                           y3="2.1020"
                           yFract="0.24905213"
                           z3="8.84281"
                           zFract="0.39796625"/>
                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.43">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="0.0000"
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.33445"
                           xFract="0.75052725"
                           y3="6.3253"
                           yFract="0.74944313"
                           z3="10.07606"
                           zFract="0.45346805"/>
                     <atom elementType="Ni"
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                           x3="4.21138"
                           xFract="0.49897867"
                           y3="4.20936"
                           yFract="0.49873934"
                           z3="6.41689"
                           zFract="0.28878893"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35572"
                           xFract="0.75304739"
                           y3="0.03525"
                           yFract="0.00417654"
                           z3="4.22431"
                           zFract="0.19011296"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01028"
                           xFract="0.00121801"
                           y3="0.01731"
                           yFract="0.00205095"
                           z3="6.35285"
                           zFract="0.28590684"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00044"
                           xFract="-0.00005213"
                           y3="2.12645"
                           yFract="0.25194905"
                           z3="4.18554"
                           zFract="0.18836814"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33876"
                           xFract="0.75103791"
                           y3="4.10458"
                           yFract="0.48632464"
                           z3="8.49675"
                           zFract="0.38239199"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12381"
                           xFract="0.25163626"
                           y3="4.21758"
                           yFract="0.49971327"
                           z3="4.22007"
                           zFract="0.18992214"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07574"
                           xFract="0.24594076"
                           y3="2.08657"
                           yFract="0.24722393"
                           z3="6.33018"
                           zFract="0.28488659"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34747"
                           xFract="0.75206991"
                           y3="0.10033"
                           yFract="0.01188744"
                           z3="8.49439"
                           zFract="0.38228578"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20869"
                           xFract="0.49865995"
                           y3="0.01477"
                           yFract="0.00175"
                           z3="6.36844"
                           zFract="0.28660846"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.13601"
                           xFract="0.49004858"
                           y3="6.33946"
                           yFract="0.75112085"
                           z3="8.5296"
                           zFract="0.38387039"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19638"
                           xFract="0.49720142"
                           y3="2.09393"
                           yFract="0.24809597"
                           z3="4.20888"
                           zFract="0.18941854"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12121"
                           xFract="0.2513282"
                           y3="-0.00975"
                           yFract="-0.00115521"
                           z3="8.64497"
                           zFract="0.38906256"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28712"
                           xFract="0.74491943"
                           y3="2.10674"
                           yFract="0.24961374"
                           z3="6.36686"
                           zFract="0.28653735"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03385"
                           xFract="0.00401066"
                           y3="6.35871"
                           yFract="0.75340166"
                           z3="4.18586"
                           zFract="0.18838254"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13623"
                           xFract="0.25310782"
                           y3="0.00385"
                           yFract="0.00045616"
                           z3="4.18553"
                           zFract="0.18836769"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13884"
                           xFract="0.25341706"
                           y3="6.37703"
                           yFract="0.75557227"
                           z3="6.33764"
                           zFract="0.28522232"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30035"
                           xFract="0.74648697"
                           y3="4.18425"
                           yFract="0.49576422"
                           z3="4.25345"
                           zFract="0.19142439"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.22505"
                           xFract="0.02666469"
                           y3="6.34718"
                           yFract="0.75203555"
                           z3="8.4470"
                           zFract="0.38015302"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33846"
                           xFract="0.75100237"
                           y3="6.3567"
                           yFract="0.75316351"
                           z3="6.19997"
                           zFract="0.27902655"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11681"
                           xFract="0.25080687"
                           y3="4.21646"
                           yFract="0.49958057"
                           z3="8.49459"
                           zFract="0.38229478"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19913"
                           xFract="0.49752725"
                           y3="2.08845"
                           yFract="0.24744668"
                           z3="8.51011"
                           zFract="0.38299325"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18542"
                           xFract="0.49590284"
                           y3="6.3394"
                           yFract="0.75111374"
                           z3="4.2268"
                           zFract="0.19022502"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00307"
                           xFract="-0.00036374"
                           y3="2.08101"
                           yFract="0.24656517"
                           z3="8.5545"
                           zFract="0.384991"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00568"
                           xFract="0.00067299"
                           y3="4.23548"
                           yFract="0.50183412"
                           z3="6.3594"
                           zFract="0.28620162"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.41271"
                           xFract="0.99676659"
                           y3="2.10007"
                           yFract="0.24882346"
                           z3="6.24572"
                           zFract="0.28108551"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11713"
                           xFract="0.25084479"
                           y3="-0.0092"
                           yFract="-0.00109005"
                           z3="6.17765"
                           zFract="0.27802205"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.35902"
                           xFract="0.99040521"
                           y3="0.18192"
                           yFract="0.0215545"
                           z3="4.26017"
                           zFract="0.19172682"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02266"
                           xFract="-0.00268483"
                           y3="8.33563"
                           yFract="0.98763389"
                           z3="8.48503"
                           zFract="0.38186454"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="1.9633"
                           xFract="0.23261848"
                           y3="2.17989"
                           yFract="0.25828081"
                           z3="4.21423"
                           zFract="0.18965932"/>
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                           x3="1.99447"
                           xFract="0.23631161"
                           y3="2.13315"
                           yFract="0.25274289"
                           z3="8.46811"
                           zFract="0.38110306"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.17534"
                           xFract="0.49470853"
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                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <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="H"
                           id="a1"
                           x3="6.33428"
                           xFract="0.75050711"
                           y3="6.32531"
                           yFract="0.74944431"
                           z3="10.07458"
                           zFract="0.45340144"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21134"
                           xFract="0.49897393"
                           y3="4.20933"
                           yFract="0.49873578"
                           z3="6.41671"
                           zFract="0.28878083"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35579"
                           xFract="0.75305569"
                           y3="0.03532"
                           yFract="0.00418483"
                           z3="4.2243"
                           zFract="0.19011251"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01031"
                           xFract="0.00122156"
                           y3="0.01731"
                           yFract="0.00205095"
                           z3="6.35276"
                           zFract="0.28590279"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00096"
                           xFract="-0.00011374"
                           y3="2.12645"
                           yFract="0.25194905"
                           z3="4.18545"
                           zFract="0.18836409"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33875"
                           xFract="0.75103673"
                           y3="4.10466"
                           yFract="0.48633412"
                           z3="8.49672"
                           zFract="0.38239064"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12389"
                           xFract="0.25164573"
                           y3="4.21764"
                           yFract="0.49972038"
                           z3="4.22001"
                           zFract="0.18991944"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07571"
                           xFract="0.2459372"
                           y3="2.0865"
                           yFract="0.24721564"
                           z3="6.3302"
                           zFract="0.28488749"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34742"
                           xFract="0.75206398"
                           y3="0.10029"
                           yFract="0.0118827"
                           z3="8.49442"
                           zFract="0.38228713"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20862"
                           xFract="0.49865166"
                           y3="0.01478"
                           yFract="0.00175118"
                           z3="6.36833"
                           zFract="0.28660351"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.13609"
                           xFract="0.49005806"
                           y3="6.33952"
                           yFract="0.75112796"
                           z3="8.52947"
                           zFract="0.38386454"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19635"
                           xFract="0.49719787"
                           y3="2.09393"
                           yFract="0.24809597"
                           z3="4.20884"
                           zFract="0.18941674"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12121"
                           xFract="0.2513282"
                           y3="-0.00971"
                           yFract="-0.00115047"
                           z3="8.64485"
                           zFract="0.38905716"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28711"
                           xFract="0.74491825"
                           y3="2.10675"
                           yFract="0.24961493"
                           z3="6.36684"
                           zFract="0.28653645"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0338"
                           xFract="0.00400474"
                           y3="6.3587"
                           yFract="0.75340047"
                           z3="4.18582"
                           zFract="0.18838074"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13622"
                           xFract="0.25310664"
                           y3="0.00389"
                           yFract="0.0004609"
                           z3="4.18545"
                           zFract="0.18836409"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1388"
                           xFract="0.25341232"
                           y3="6.37699"
                           yFract="0.75556754"
                           z3="6.33763"
                           zFract="0.28522187"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30037"
                           xFract="0.74648934"
                           y3="4.18424"
                           yFract="0.49576303"
                           z3="4.25341"
                           zFract="0.19142259"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.22488"
                           xFract="0.02664455"
                           y3="6.34719"
                           yFract="0.75203673"
                           z3="8.44699"
                           zFract="0.38015257"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33852"
                           xFract="0.75100948"
                           y3="6.35672"
                           yFract="0.75316588"
                           z3="6.20015"
                           zFract="0.27903465"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11673"
                           xFract="0.25079739"
                           y3="4.21648"
                           yFract="0.49958294"
                           z3="8.49451"
                           zFract="0.38229118"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19923"
                           xFract="0.4975391"
                           y3="2.08844"
                           yFract="0.2474455"
                           z3="8.50993"
                           zFract="0.38298515"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18548"
                           xFract="0.49590995"
                           y3="6.33939"
                           yFract="0.75111256"
                           z3="4.2268"
                           zFract="0.19022502"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00307"
                           xFract="-0.00036374"
                           y3="2.08101"
                           yFract="0.24656517"
                           z3="8.55445"
                           zFract="0.38498875"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00566"
                           xFract="0.00067062"
                           y3="4.23551"
                           yFract="0.50183768"
                           z3="6.35939"
                           zFract="0.28620117"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.41279"
                           xFract="0.99677607"
                           y3="2.10007"
                           yFract="0.24882346"
                           z3="6.24572"
                           zFract="0.28108551"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1171"
                           xFract="0.25084123"
                           y3="-0.00918"
                           yFract="-0.00108768"
                           z3="6.17765"
                           zFract="0.27802205"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.35909"
                           xFract="0.99041351"
                           y3="0.1819"
                           yFract="0.02155213"
                           z3="4.26016"
                           zFract="0.19172637"/>
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                           id="a48"
                           x3="-0.02264"
                           xFract="-0.00268246"
                           y3="8.33568"
                           yFract="0.98763981"
                           z3="8.48488"
                           zFract="0.38185779"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23264455"
                           y3="2.17991"
                           yFract="0.25828318"
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                           zFract="0.18965932"/>
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                           xFract="0.2363128"
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                           yFract="0.25272749"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49470024"
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                           yFract="0.24982701"
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                           zFract="0.28631593"/>
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <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>
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                  <atomArray>
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                           xFract="0.75032938"
                           y3="6.32566"
                           yFract="0.74948578"
                           z3="10.07779"
                           zFract="0.4535459"/>
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                           xFract="0.49893839"
                           y3="4.20905"
                           yFract="0.49870261"
                           z3="6.41785"
                           zFract="0.28883213"/>
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                           x3="6.35598"
                           xFract="0.7530782"
                           y3="0.03494"
                           yFract="0.00413981"
                           z3="4.22444"
                           zFract="0.19011881"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01088"
                           xFract="0.0012891"
                           y3="0.01784"
                           yFract="0.00211374"
                           z3="6.35414"
                           zFract="0.2859649"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00308"
                           xFract="-0.00036493"
                           y3="2.12613"
                           yFract="0.25191114"
                           z3="4.18551"
                           zFract="0.18836679"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33932"
                           xFract="0.75110427"
                           y3="4.10432"
                           yFract="0.48629384"
                           z3="8.49768"
                           zFract="0.38243384"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12397"
                           xFract="0.25165521"
                           y3="4.21803"
                           yFract="0.49976659"
                           z3="4.22088"
                           zFract="0.1899586"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07613"
                           xFract="0.24598697"
                           y3="2.0870"
                           yFract="0.24727488"
                           z3="6.33121"
                           zFract="0.28493294"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34812"
                           xFract="0.75214692"
                           y3="0.1007"
                           yFract="0.01193128"
                           z3="8.49587"
                           zFract="0.38235239"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20866"
                           xFract="0.4986564"
                           y3="0.01495"
                           yFract="0.00177133"
                           z3="6.36942"
                           zFract="0.28665257"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.13519"
                           xFract="0.48995142"
                           y3="6.33929"
                           yFract="0.75110071"
                           z3="8.5314"
                           zFract="0.3839514"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.19652"
                           xFract="0.49721801"
                           y3="2.09408"
                           yFract="0.24811374"
                           z3="4.20943"
                           zFract="0.18944329"/>
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                           id="a23"
                           x3="2.12081"
                           xFract="0.25128081"
                           y3="-0.01075"
                           yFract="-0.0012737"
                           z3="8.64699"
                           zFract="0.38915347"/>
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                           id="a24"
                           x3="6.28713"
                           xFract="0.74492062"
                           y3="2.10666"
                           yFract="0.24960427"
                           z3="6.36717"
                           zFract="0.28655131"/>
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                           x3="0.03372"
                           xFract="0.00399526"
                           y3="6.35894"
                           yFract="0.75342891"
                           z3="4.18618"
                           zFract="0.18839694"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.13613"
                           xFract="0.25309597"
                           y3="0.00387"
                           yFract="0.00045853"
                           z3="4.18596"
                           zFract="0.18838704"/>
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                           id="a28"
                           x3="2.13882"
                           xFract="0.25341469"
                           y3="6.3778"
                           yFract="0.75566351"
                           z3="6.3379"
                           zFract="0.28523402"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="6.29977"
                           xFract="0.74641825"
                           y3="4.18415"
                           yFract="0.49575237"
                           z3="4.25372"
                           zFract="0.19143654"/>
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                           id="a34"
                           x3="0.22785"
                           xFract="0.02699645"
                           y3="6.34732"
                           yFract="0.75205213"
                           z3="8.44839"
                           zFract="0.38021557"/>
                     <atom elementType="Zn"
                           id="a35"
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                           xFract="0.75099526"
                           y3="6.35655"
                           yFract="0.75314573"
                           z3="6.19935"
                           zFract="0.27899865"/>
                     <atom elementType="Zn"
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                           x3="2.11683"
                           xFract="0.25080924"
                           y3="4.21767"
                           yFract="0.49972393"
                           z3="8.49678"
                           zFract="0.38239334"/>
                     <atom elementType="Zn"
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                           x3="4.19821"
                           xFract="0.49741825"
                           y3="2.08887"
                           yFract="0.24749645"
                           z3="8.51185"
                           zFract="0.38307156"/>
                     <atom elementType="Zn"
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                           x3="4.18509"
                           xFract="0.49586374"
                           y3="6.33906"
                           yFract="0.75107346"
                           z3="4.22695"
                           zFract="0.19023177"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00030213"
                           y3="2.08134"
                           yFract="0.24660427"
                           z3="8.55606"
                           zFract="0.38506121"/>
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                           x3="0.00602"
                           xFract="0.00071327"
                           y3="4.23571"
                           yFract="0.50186137"
                           z3="6.36097"
                           zFract="0.28627228"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.41227"
                           xFract="0.99671445"
                           y3="2.09976"
                           yFract="0.24878673"
                           z3="6.24592"
                           zFract="0.28109451"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a20 a36" order="S"/>
                     <bond atomRefs2="a20 a81" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a53" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
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                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <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="H"
                           id="a1"
                           x3="6.32381"
                           xFract="0.74926659"
                           y3="6.32775"
                           yFract="0.74973341"
                           z3="10.09705"
                           zFract="0.45441269"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20923"
                           xFract="0.49872393"
                           y3="4.20735"
                           yFract="0.49850118"
                           z3="6.42472"
                           zFract="0.28914131"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35708"
                           xFract="0.75320853"
                           y3="0.03267"
                           yFract="0.00387085"
                           z3="4.22527"
                           zFract="0.19015617"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01427"
                           xFract="0.00169076"
                           y3="0.02096"
                           yFract="0.00248341"
                           z3="6.36239"
                           zFract="0.28633618"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0158"
                           xFract="-0.00187204"
                           y3="2.12423"
                           yFract="0.25168602"
                           z3="4.18585"
                           zFract="0.18838209"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34272"
                           xFract="0.75150711"
                           y3="4.10226"
                           yFract="0.48604976"
                           z3="8.50345"
                           zFract="0.38269352"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12447"
                           xFract="0.25171445"
                           y3="4.22039"
                           yFract="0.50004621"
                           z3="4.22614"
                           zFract="0.19019532"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0787"
                           xFract="0.24629147"
                           y3="2.08999"
                           yFract="0.24762915"
                           z3="6.33727"
                           zFract="0.28520567"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35228"
                           xFract="0.75263981"
                           y3="0.10313"
                           yFract="0.01221919"
                           z3="8.50459"
                           zFract="0.38274482"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20889"
                           xFract="0.49868365"
                           y3="0.01596"
                           yFract="0.001891"
                           z3="6.37597"
                           zFract="0.28694734"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.12983"
                           xFract="0.48931635"
                           y3="6.33789"
                           yFract="0.75093483"
                           z3="8.54299"
                           zFract="0.384473"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19753"
                           xFract="0.49733768"
                           y3="2.0950"
                           yFract="0.24822275"
                           z3="4.21297"
                           zFract="0.18960261"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11841"
                           xFract="0.25099645"
                           y3="-0.01695"
                           yFract="-0.00200829"
                           z3="8.65981"
                           zFract="0.38973042"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28724"
                           xFract="0.74493365"
                           y3="2.10612"
                           yFract="0.24954028"
                           z3="6.36914"
                           zFract="0.28663996"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0332"
                           xFract="0.00393365"
                           y3="6.3604"
                           yFract="0.7536019"
                           z3="4.18838"
                           zFract="0.18849595"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13558"
                           xFract="0.25303081"
                           y3="0.00378"
                           yFract="0.00044787"
                           z3="4.18905"
                           zFract="0.1885261"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13898"
                           xFract="0.25343365"
                           y3="6.38267"
                           yFract="0.75624052"
                           z3="6.33955"
                           zFract="0.28530828"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.29621"
                           xFract="0.74599645"
                           y3="4.18364"
                           yFract="0.49569194"
                           z3="4.25563"
                           zFract="0.1915225"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.2457"
                           xFract="0.02911137"
                           y3="6.34808"
                           yFract="0.75214218"
                           z3="8.45684"
                           zFract="0.38059586"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33764"
                           xFract="0.75090521"
                           y3="6.35555"
                           yFract="0.75302725"
                           z3="6.19457"
                           zFract="0.27878353"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11747"
                           xFract="0.25088507"
                           y3="4.22485"
                           yFract="0.50057464"
                           z3="8.51039"
                           zFract="0.38300585"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19214"
                           xFract="0.49669905"
                           y3="2.09147"
                           yFract="0.2478045"
                           z3="8.5234"
                           zFract="0.38359136"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18275"
                           xFract="0.49558649"
                           y3="6.33708"
                           yFract="0.75083886"
                           z3="4.22786"
                           zFract="0.19027273"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00052"
                           xFract="0.00006161"
                           y3="2.08338"
                           yFract="0.24684597"
                           z3="8.56572"
                           zFract="0.38549595"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00822"
                           xFract="0.00097393"
                           y3="4.23692"
                           yFract="0.50200474"
                           z3="6.37045"
                           zFract="0.28669892"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.40914"
                           xFract="0.9963436"
                           y3="2.09787"
                           yFract="0.2485628"
                           z3="6.24717"
                           zFract="0.28115077"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11695"
                           xFract="0.25082346"
                           y3="-0.00823"
                           yFract="-0.00097512"
                           z3="6.18255"
                           zFract="0.27824257"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.35825"
                           xFract="0.99031398"
                           y3="0.18082"
                           yFract="0.02142417"
                           z3="4.26387"
                           zFract="0.19189334"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00210071"
                           y3="8.33528"
                           yFract="0.98759242"
                           z3="8.49449"
                           zFract="0.38229028"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23319905"
                           y3="2.17744"
                           yFract="0.25799052"
                           z3="4.21941"
                           zFract="0.18989244"/>
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                           xFract="0.23589929"
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                           yFract="0.25338863"
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                           xFract="0.5000"
                           y3="2.1100"
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                           zFract="0.09495005"/>
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                           xFract="0.49553555"
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                           yFract="0.25013626"
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                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.76653673"
                           y3="2.07382"
                           yFract="0.24571327"
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                           xFract="0.7662737"
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                           yFract="0.24895024"
                           z3="8.85493"
                           zFract="0.3985117"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.9908128"
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                           yFract="0.7553128"
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                           zFract="0.28472052"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.11601"
                           xFract="0.25071209"
                           y3="4.23771"
                           yFract="0.50209834"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.51">
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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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                           xFract="0.7494455"
                           y3="6.3274"
                           yFract="0.74969194"
                           z3="10.09383"
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                           xFract="0.49875948"
                           y3="4.20763"
                           yFract="0.49853436"
                           z3="6.42357"
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                           xFract="0.75318602"
                           y3="0.03305"
                           yFract="0.00391588"
                           z3="4.22513"
                           zFract="0.19014986"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <atom elementType="Ni"
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                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           y3="4.2200"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0137"
                           xFract="0.00162322"
                           y3="0.02044"
                           yFract="0.0024218"
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                           zFract="0.28627408"/>
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                           y3="2.12455"
                           yFract="0.25172393"
                           z3="4.1858"
                           zFract="0.18837984"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a12"
                           x3="6.34215"
                           xFract="0.75143957"
                           y3="4.1026"
                           yFract="0.48609005"
                           z3="8.50249"
                           zFract="0.38265032"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12439"
                           xFract="0.25170498"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.22526"
                           zFract="0.19015572"/>
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                           xFract="0.24624052"
                           y3="2.08949"
                           yFract="0.24756991"
                           z3="6.33625"
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                           x3="6.35158"
                           xFract="0.75255687"
                           y3="0.10272"
                           yFract="0.01217062"
                           z3="8.50313"
                           zFract="0.38267912"/>
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                           x3="4.20885"
                           xFract="0.49867891"
                           y3="0.01579"
                           yFract="0.00187085"
                           z3="6.37487"
                           zFract="0.28689784"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.4894218"
                           y3="6.33813"
                           yFract="0.75096327"
                           z3="8.54105"
                           zFract="0.38438569"/>
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                           xFract="0.0000"
                           y3="4.2200"
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                           y3="2.09485"
                           yFract="0.24820498"
                           z3="4.21238"
                           zFract="0.18957606"/>
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                           y3="2.10621"
                           yFract="0.24955095"
                           z3="6.36881"
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                           yFract="0.75357346"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.25304265"
                           y3="0.0038"
                           yFract="0.00045024"
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                           zFract="0.1885027"/>
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                           xFract="0.25343009"
                           y3="6.38186"
                           yFract="0.75614455"
                           z3="6.33927"
                           zFract="0.28529568"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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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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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74606754"
                           y3="4.18372"
                           yFract="0.49570142"
                           z3="4.25531"
                           zFract="0.1915081"/>
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                           xFract="0.02875711"
                           y3="6.34795"
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                           z3="8.45542"
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                           xFract="0.75092062"
                           y3="6.35571"
                           yFract="0.75304621"
                           z3="6.19537"
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                           y3="4.22365"
                           yFract="0.50043246"
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                     <bond atomRefs2="a35 a63" order="S"/>
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                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
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                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
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                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
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                     <bond atomRefs2="a39 a62" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
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                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <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="H"
                           id="a1"
                           x3="6.32176"
                           xFract="0.7490237"
                           y3="6.3281"
                           yFract="0.74977488"
                           z3="10.09107"
                           zFract="0.45414356"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21028"
                           xFract="0.49884834"
                           y3="4.20849"
                           yFract="0.49863626"
                           z3="6.42486"
                           zFract="0.28914761"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35727"
                           xFract="0.75323104"
                           y3="0.03313"
                           yFract="0.00392536"
                           z3="4.22611"
                           zFract="0.19019397"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0136"
                           xFract="0.00161137"
                           y3="0.02036"
                           yFract="0.00241232"
                           z3="6.36271"
                           zFract="0.28635059"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01083"
                           xFract="-0.00128318"
                           y3="2.12556"
                           yFract="0.2518436"
                           z3="4.18659"
                           zFract="0.18841539"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34254"
                           xFract="0.75148578"
                           y3="4.10432"
                           yFract="0.48629384"
                           z3="8.50515"
                           zFract="0.38277003"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12417"
                           xFract="0.25167891"
                           y3="4.21994"
                           yFract="0.49999289"
                           z3="4.22536"
                           zFract="0.19016022"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07786"
                           xFract="0.24619194"
                           y3="2.08976"
                           yFract="0.2476019"
                           z3="6.33764"
                           zFract="0.28522232"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35115"
                           xFract="0.75250592"
                           y3="0.10107"
                           yFract="0.01197512"
                           z3="8.50692"
                           zFract="0.38284968"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20867"
                           xFract="0.49865758"
                           y3="0.01595"
                           yFract="0.00188981"
                           z3="6.37717"
                           zFract="0.28700135"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.1316"
                           xFract="0.48952607"
                           y3="6.3388"
                           yFract="0.75104265"
                           z3="8.54515"
                           zFract="0.38457021"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19696"
                           xFract="0.49727014"
                           y3="2.09461"
                           yFract="0.24817654"
                           z3="4.21303"
                           zFract="0.18960531"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11907"
                           xFract="0.25107464"
                           y3="-0.01699"
                           yFract="-0.00201303"
                           z3="8.66094"
                           zFract="0.38978128"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28736"
                           xFract="0.74494787"
                           y3="2.10585"
                           yFract="0.24950829"
                           z3="6.37021"
                           zFract="0.28668812"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03394"
                           xFract="0.00402133"
                           y3="6.3598"
                           yFract="0.75353081"
                           z3="4.18829"
                           zFract="0.1884919"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13547"
                           xFract="0.25301777"
                           y3="0.00438"
                           yFract="0.00051896"
                           z3="4.18887"
                           zFract="0.188518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1384"
                           xFract="0.25336493"
                           y3="6.38281"
                           yFract="0.75625711"
                           z3="6.33982"
                           zFract="0.28532043"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.29728"
                           xFract="0.74612322"
                           y3="4.18343"
                           yFract="0.49566706"
                           z3="4.25617"
                           zFract="0.1915468"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.24386"
                           xFract="0.02889336"
                           y3="6.34813"
                           yFract="0.7521481"
                           z3="8.45836"
                           zFract="0.38066427"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33802"
                           xFract="0.75095024"
                           y3="6.3556"
                           yFract="0.75303318"
                           z3="6.19934"
                           zFract="0.2789982"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11688"
                           xFract="0.25081517"
                           y3="4.22522"
                           yFract="0.50061848"
                           z3="8.51174"
                           zFract="0.38306661"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19277"
                           xFract="0.4967737"
                           y3="2.09062"
                           yFract="0.24770379"
                           z3="8.52339"
                           zFract="0.38359091"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18278"
                           xFract="0.49559005"
                           y3="6.33797"
                           yFract="0.75094431"
                           z3="4.2284"
                           zFract="0.19029703"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00008"
                           xFract="0.00000948"
                           y3="2.08405"
                           yFract="0.24692536"
                           z3="8.56727"
                           zFract="0.38556571"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00785"
                           xFract="0.00093009"
                           y3="4.23729"
                           yFract="0.50204858"
                           z3="6.37138"
                           zFract="0.28674077"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="8.40905"
                           xFract="0.99633294"
                           y3="2.09809"
                           yFract="0.24858886"
                           z3="6.24694"
                           zFract="0.28114041"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11717"
                           xFract="0.25084953"
                           y3="-0.00727"
                           yFract="-0.00086137"
                           z3="6.18329"
                           zFract="0.27827588"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.35783"
                           xFract="0.99026422"
                           y3="0.18039"
                           yFract="0.02137322"
                           z3="4.26407"
                           zFract="0.19190234"/>
                     <atom elementType="O"
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                           xFract="-0.00187085"
                           y3="8.33554"
                           yFract="0.98762322"
                           z3="8.49343"
                           zFract="0.38224257"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23312559"
                           y3="2.17738"
                           yFract="0.25798341"
                           z3="4.2197"
                           zFract="0.18990549"/>
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                           xFract="0.2359763"
                           y3="2.13868"
                           yFract="0.2533981"
                           z3="8.47084"
                           zFract="0.38122592"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49547156"
                           y3="2.11131"
                           yFract="0.25015521"
                           z3="6.37007"
                           zFract="0.28668182"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75009242"
                           y3="0.00132"
                           yFract="0.0001564"
                           z3="6.4372"
                           zFract="0.28970297"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.51584479"
                           y3="-0.03079"
                           yFract="-0.0036481"
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                           zFract="0.19320117"/>
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                           xFract="0.50287915"
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                           yFract="0.00605924"
                           z3="8.5132"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.46795"
                           xFract="0.76634479"
                           y3="2.07299"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.32188"
                           xFract="0.74903791"
                           y3="6.32813"
                           yFract="0.74977844"
                           z3="10.09258"
                           zFract="0.45421152"/>
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                           x3="4.21043"
                           xFract="0.49886611"
                           y3="4.20867"
                           yFract="0.49865758"
                           z3="6.42492"
                           zFract="0.28915032"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35731"
                           xFract="0.75323578"
                           y3="0.03321"
                           yFract="0.00393483"
                           z3="4.22626"
                           zFract="0.19020072"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0135"
                           xFract="0.00159953"
                           y3="0.02028"
                           yFract="0.00240284"
                           z3="6.36278"
                           zFract="0.28635374"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01014"
                           xFract="-0.00120142"
                           y3="2.12569"
                           yFract="0.251859"
                           z3="4.18671"
                           zFract="0.18842079"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34248"
                           xFract="0.75147867"
                           y3="4.10462"
                           yFract="0.48632938"
                           z3="8.50548"
                           zFract="0.38278488"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12413"
                           xFract="0.25167417"
                           y3="4.21989"
                           yFract="0.49998697"
                           z3="4.22524"
                           zFract="0.19015482"/>
                     <atom elementType="Mg"
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                           x3="2.07772"
                           xFract="0.24617536"
                           y3="2.08974"
                           yFract="0.24759953"
                           z3="6.33775"
                           zFract="0.28522727"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35098"
                           xFract="0.75248578"
                           y3="0.10072"
                           yFract="0.01193365"
                           z3="8.50736"
                           zFract="0.38286949"/>
                     <atom elementType="Mg"
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                           x3="4.20861"
                           xFract="0.49865047"
                           y3="0.01595"
                           yFract="0.00188981"
                           z3="6.37738"
                           zFract="0.2870108"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.13187"
                           xFract="0.48955806"
                           y3="6.33894"
                           yFract="0.75105924"
                           z3="8.54563"
                           zFract="0.38459181"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.19686"
                           xFract="0.49725829"
                           y3="2.09454"
                           yFract="0.24816825"
                           z3="4.21306"
                           zFract="0.18960666"/>
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                           x3="2.11919"
                           xFract="0.25108886"
                           y3="-0.01702"
                           yFract="-0.00201659"
                           z3="8.66119"
                           zFract="0.38979253"/>
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                           id="a24"
                           x3="6.28738"
                           xFract="0.74495024"
                           y3="2.10581"
                           yFract="0.24950355"
                           z3="6.37043"
                           zFract="0.28669802"/>
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                           x3="0.03405"
                           xFract="0.00403436"
                           y3="6.35969"
                           yFract="0.75351777"
                           z3="4.18827"
                           zFract="0.188491"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2530154"
                           y3="0.00448"
                           yFract="0.00053081"
                           z3="4.18886"
                           zFract="0.18851755"/>
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                           x3="2.13829"
                           xFract="0.2533519"
                           y3="6.38284"
                           yFract="0.75626066"
                           z3="6.33991"
                           zFract="0.28532448"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74614692"
                           y3="4.18339"
                           yFract="0.49566232"
                           z3="4.25628"
                           zFract="0.19155176"/>
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                           xFract="0.02887441"
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                           yFract="0.7521481"
                           z3="8.45871"
                           zFract="0.38068002"/>
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                           xFract="0.75095616"
                           y3="6.35561"
                           yFract="0.75303436"
                           z3="6.20013"
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                           y3="4.22531"
                           yFract="0.50062915"
                           z3="8.51203"
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                           yFract="0.24769076"
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                           y3="6.33813"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <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>
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                  <atomArray>
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                           x3="6.32018"
                           xFract="0.74883649"
                           y3="6.32862"
                           yFract="0.74983649"
                           z3="10.09554"
                           zFract="0.45434473"/>
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                           x3="4.21132"
                           xFract="0.49897156"
                           y3="4.20967"
                           yFract="0.49877607"
                           z3="6.42584"
                           zFract="0.28919172"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35764"
                           xFract="0.75327488"
                           y3="0.03349"
                           yFract="0.00396801"
                           z3="4.22727"
                           zFract="0.19024617"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01313"
                           xFract="0.00155569"
                           y3="0.01998"
                           yFract="0.0023673"
                           z3="6.36394"
                           zFract="0.28640594"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00645"
                           xFract="-0.00076422"
                           y3="2.12665"
                           yFract="0.25197275"
                           z3="4.18754"
                           zFract="0.18845815"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34254"
                           xFract="0.75148578"
                           y3="4.10653"
                           yFract="0.48655569"
                           z3="8.50799"
                           zFract="0.38289784"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12389"
                           xFract="0.25164573"
                           y3="4.2197"
                           yFract="0.49996445"
                           z3="4.22493"
                           zFract="0.19014086"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07707"
                           xFract="0.24609834"
                           y3="2.08984"
                           yFract="0.24761137"
                           z3="6.33888"
                           zFract="0.28527813"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35022"
                           xFract="0.75239573"
                           y3="0.09872"
                           yFract="0.01169668"
                           z3="8.51086"
                           zFract="0.383027"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20834"
                           xFract="0.49861848"
                           y3="0.01606"
                           yFract="0.00190284"
                           z3="6.37932"
                           zFract="0.28709811"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.13319"
                           xFract="0.48971445"
                           y3="6.33976"
                           yFract="0.7511564"
                           z3="8.54941"
                           zFract="0.38476193"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19632"
                           xFract="0.49719431"
                           y3="2.0942"
                           yFract="0.24812796"
                           z3="4.21352"
                           zFract="0.18962736"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11972"
                           xFract="0.25115166"
                           y3="-0.01774"
                           yFract="-0.0021019"
                           z3="8.66382"
                           zFract="0.38991089"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28752"
                           xFract="0.74496682"
                           y3="2.10546"
                           yFract="0.24946209"
                           z3="6.37188"
                           zFract="0.28676328"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03475"
                           xFract="0.0041173"
                           y3="6.35916"
                           yFract="0.75345498"
                           z3="4.18837"
                           zFract="0.1884955"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13526"
                           xFract="0.25299289"
                           y3="0.00512"
                           yFract="0.00060664"
                           z3="4.18903"
                           zFract="0.1885252"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13764"
                           xFract="0.25327488"
                           y3="6.38348"
                           yFract="0.75633649"
                           z3="6.34047"
                           zFract="0.28534968"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.29833"
                           xFract="0.74624763"
                           y3="4.18308"
                           yFract="0.49562559"
                           z3="4.25709"
                           zFract="0.19158821"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.24387"
                           xFract="0.02889455"
                           y3="6.34825"
                           yFract="0.75216232"
                           z3="8.46143"
                           zFract="0.38080243"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33838"
                           xFract="0.75099289"
                           y3="6.3556"
                           yFract="0.75303318"
                           z3="6.20476"
                           zFract="0.27924212"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11641"
                           xFract="0.25075948"
                           y3="4.22647"
                           yFract="0.50076659"
                           z3="8.51497"
                           zFract="0.38321197"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19296"
                           xFract="0.49679621"
                           y3="2.08993"
                           yFract="0.24762204"
                           z3="8.52447"
                           zFract="0.38363951"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18258"
                           xFract="0.49556635"
                           y3="6.33894"
                           yFract="0.75105924"
                           z3="4.22921"
                           zFract="0.19033348"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00004"
                           xFract="-0.00000474"
                           y3="2.08505"
                           yFract="0.24704384"
                           z3="8.57029"
                           zFract="0.38570162"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00762"
                           xFract="0.00090284"
                           y3="4.23782"
                           yFract="0.50211137"
                           z3="6.37349"
                           zFract="0.28683573"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="8.4086"
                           xFract="0.99627962"
                           y3="2.09829"
                           yFract="0.24861256"
                           z3="6.24679"
                           zFract="0.28113366"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.11743"
                           xFract="0.25088033"
                           y3="-0.00594"
                           yFract="-0.00070379"
                           z3="6.18464"
                           zFract="0.27833663"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.35728"
                           xFract="0.99019905"
                           y3="0.17994"
                           yFract="0.02131991"
                           z3="4.26474"
                           zFract="0.19193249"/>
                     <atom elementType="O"
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                           x3="-0.01288"
                           xFract="-0.00152607"
                           y3="8.33567"
                           yFract="0.98763863"
                           z3="8.49292"
                           zFract="0.38221962"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23310664"
                           y3="2.17714"
                           yFract="0.25795498"
                           z3="4.22054"
                           zFract="0.18994329"/>
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                           xFract="0.23602488"
                           y3="2.13921"
                           yFract="0.2534609"
                           z3="8.47293"
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                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <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="H"
                           id="a1"
                           x3="6.31814"
                           xFract="0.74859479"
                           y3="6.32922"
                           yFract="0.74990758"
                           z3="10.09912"
                           zFract="0.45450585"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21238"
                           xFract="0.49909716"
                           y3="4.21089"
                           yFract="0.49892062"
                           z3="6.42694"
                           zFract="0.28924122"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35805"
                           xFract="0.75332346"
                           y3="0.03383"
                           yFract="0.00400829"
                           z3="4.22849"
                           zFract="0.19030108"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01268"
                           xFract="0.00150237"
                           y3="0.01963"
                           yFract="0.00232583"
                           z3="6.36534"
                           zFract="0.28646895"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00199"
                           xFract="-0.00023578"
                           y3="2.12781"
                           yFract="0.25211019"
                           z3="4.18853"
                           zFract="0.1885027"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3426"
                           xFract="0.75149289"
                           y3="4.10882"
                           yFract="0.48682701"
                           z3="8.51103"
                           zFract="0.38303465"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1236"
                           xFract="0.25161137"
                           y3="4.21948"
                           yFract="0.49993839"
                           z3="4.22457"
                           zFract="0.19012466"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07627"
                           xFract="0.24600355"
                           y3="2.08997"
                           yFract="0.24762678"
                           z3="6.34025"
                           zFract="0.28533978"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3493"
                           xFract="0.75228673"
                           y3="0.09631"
                           yFract="0.01141114"
                           z3="8.51509"
                           zFract="0.38321737"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20802"
                           xFract="0.49858057"
                           y3="0.01619"
                           yFract="0.00191825"
                           z3="6.38166"
                           zFract="0.28720342"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.13478"
                           xFract="0.48990284"
                           y3="6.34075"
                           yFract="0.7512737"
                           z3="8.55397"
                           zFract="0.38496715"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19567"
                           xFract="0.4971173"
                           y3="2.09378"
                           yFract="0.2480782"
                           z3="4.21407"
                           zFract="0.18965212"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12035"
                           xFract="0.2512263"
                           y3="-0.01861"
                           yFract="-0.00220498"
                           z3="8.66699"
                           zFract="0.39005356"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28769"
                           xFract="0.74498697"
                           y3="2.10504"
                           yFract="0.24941232"
                           z3="6.37364"
                           zFract="0.28684248"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03559"
                           xFract="0.00421682"
                           y3="6.35853"
                           yFract="0.75338033"
                           z3="4.18848"
                           zFract="0.18850045"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13503"
                           xFract="0.25296564"
                           y3="0.0059"
                           yFract="0.00069905"
                           z3="4.18923"
                           zFract="0.1885342"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13685"
                           xFract="0.25318128"
                           y3="6.38426"
                           yFract="0.75642891"
                           z3="6.34114"
                           zFract="0.28537984"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.29937"
                           xFract="0.74637085"
                           y3="4.18271"
                           yFract="0.49558175"
                           z3="4.25807"
                           zFract="0.19163231"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.24407"
                           xFract="0.02891825"
                           y3="6.3484"
                           yFract="0.75218009"
                           z3="8.46473"
                           zFract="0.38095095"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33875"
                           xFract="0.75103673"
                           y3="6.35559"
                           yFract="0.75303199"
                           z3="6.21035"
                           zFract="0.2794937"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1159"
                           xFract="0.25069905"
                           y3="4.22788"
                           yFract="0.50093365"
                           z3="8.51853"
                           zFract="0.38337219"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19307"
                           xFract="0.49680924"
                           y3="2.08923"
                           yFract="0.2475391"
                           z3="8.52579"
                           zFract="0.38369892"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18234"
                           xFract="0.49553791"
                           y3="6.33991"
                           yFract="0.75117417"
                           z3="4.23006"
                           zFract="0.19037174"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00013"
                           xFract="-0.0000154"
                           y3="2.08614"
                           yFract="0.24717299"
                           z3="8.57359"
                           zFract="0.38585014"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00742"
                           xFract="0.00087915"
                           y3="4.2384"
                           yFract="0.50218009"
                           z3="6.37584"
                           zFract="0.28694149"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.40808"
                           xFract="0.99621801"
                           y3="2.09845"
                           yFract="0.24863152"
                           z3="6.24665"
                           zFract="0.28112736"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1177"
                           xFract="0.25091232"
                           y3="-0.00454"
                           yFract="-0.00053791"
                           z3="6.1861"
                           zFract="0.27840234"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.35668"
                           xFract="0.99012796"
                           y3="0.17943"
                           yFract="0.02125948"
                           z3="4.26547"
                           zFract="0.19196535"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00979"
                           xFract="-0.00115995"
                           y3="8.33582"
                           yFract="0.9876564"
                           z3="8.49252"
                           zFract="0.38220162"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="1.96729"
                           xFract="0.23309123"
                           y3="2.17686"
                           yFract="0.2579218"
                           z3="4.22147"
                           zFract="0.18998515"/>
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                           xFract="0.23607227"
                           y3="2.13985"
                           yFract="0.25353673"
                           z3="8.47511"
                           zFract="0.38141809"/>
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                           xFract="0.5000"
                           y3="2.1100"
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                           zFract="0.09495005"/>
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                           xFract="0.49547038"
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                           yFract="0.25025118"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <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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                           xFract="0.74858768"
                           y3="6.32932"
                           yFract="0.74991943"
                           z3="10.10058"
                           zFract="0.45457156"/>
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                           x3="4.2122"
                           xFract="0.49907583"
                           y3="4.21091"
                           yFract="0.49892299"
                           z3="6.42706"
                           zFract="0.28924662"/>
                     <atom elementType="Ni"
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                           x3="6.35811"
                           xFract="0.75333057"
                           y3="0.03389"
                           yFract="0.0040154"
                           z3="4.22866"
                           zFract="0.19030873"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01273"
                           xFract="0.00150829"
                           y3="0.01979"
                           yFract="0.00234479"
                           z3="6.36516"
                           zFract="0.28646085"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0032"
                           xFract="-0.00037915"
                           y3="2.12708"
                           yFract="0.2520237"
                           z3="4.18862"
                           zFract="0.18850675"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3423"
                           xFract="0.75145735"
                           y3="4.1087"
                           yFract="0.4868128"
                           z3="8.51132"
                           zFract="0.3830477"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12373"
                           xFract="0.25162678"
                           y3="4.2197"
                           yFract="0.49996445"
                           z3="4.22456"
                           zFract="0.19012421"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07615"
                           xFract="0.24598934"
                           y3="2.09005"
                           yFract="0.24763626"
                           z3="6.3407"
                           zFract="0.28536004"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34925"
                           xFract="0.75228081"
                           y3="0.09607"
                           yFract="0.0113827"
                           z3="8.51545"
                           zFract="0.38323357"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20784"
                           xFract="0.49855924"
                           y3="0.01625"
                           yFract="0.00192536"
                           z3="6.38172"
                           zFract="0.28720612"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.1342"
                           xFract="0.48983412"
                           y3="6.34077"
                           yFract="0.75127607"
                           z3="8.55463"
                           zFract="0.38499685"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19554"
                           xFract="0.4971019"
                           y3="2.09371"
                           yFract="0.24806991"
                           z3="4.21421"
                           zFract="0.18965842"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1206"
                           xFract="0.25125592"
                           y3="-0.0188"
                           yFract="-0.00222749"
                           z3="8.66743"
                           zFract="0.39007336"/>
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                           id="a24"
                           x3="6.2877"
                           xFract="0.74498815"
                           y3="2.1050"
                           yFract="0.24940758"
                           z3="6.37406"
                           zFract="0.28686139"/>
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                           id="a25"
                           x3="0.03547"
                           xFract="0.00420261"
                           y3="6.35841"
                           yFract="0.75336611"
                           z3="4.1884"
                           zFract="0.18849685"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13503"
                           xFract="0.25296564"
                           y3="0.00599"
                           yFract="0.00070972"
                           z3="4.18933"
                           zFract="0.1885387"/>
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                           id="a28"
                           x3="2.13665"
                           xFract="0.25315758"
                           y3="6.38427"
                           yFract="0.75643009"
                           z3="6.34157"
                           zFract="0.28539919"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.2996"
                           xFract="0.7463981"
                           y3="4.18261"
                           yFract="0.49556991"
                           z3="4.25823"
                           zFract="0.19163951"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.24503"
                           xFract="0.02903199"
                           y3="6.34839"
                           yFract="0.75217891"
                           z3="8.46547"
                           zFract="0.38098425"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33874"
                           xFract="0.75103555"
                           y3="6.35569"
                           yFract="0.75304384"
                           z3="6.21082"
                           zFract="0.27951485"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1163"
                           xFract="0.25074645"
                           y3="4.22809"
                           yFract="0.50095853"
                           z3="8.51899"
                           zFract="0.38339289"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19325"
                           xFract="0.49683057"
                           y3="2.08938"
                           yFract="0.24755687"
                           z3="8.52553"
                           zFract="0.38368722"/>
                     <atom elementType="Zn"
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                           x3="4.18241"
                           xFract="0.49554621"
                           y3="6.34011"
                           yFract="0.75119787"
                           z3="4.23025"
                           zFract="0.19038029"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.00015"
                           xFract="0.00001777"
                           y3="2.08617"
                           yFract="0.24717654"
                           z3="8.57402"
                           zFract="0.38586949"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00747"
                           xFract="0.00088507"
                           y3="4.23835"
                           yFract="0.50217417"
                           z3="6.37581"
                           zFract="0.28694014"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="8.40817"
                           xFract="0.99622867"
                           y3="2.09875"
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                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
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                     <bond atomRefs2="a19 a49" order="S"/>
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                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a53" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <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="H"
                           id="a1"
                           x3="6.31776"
                           xFract="0.74854976"
                           y3="6.32963"
                           yFract="0.74995616"
                           z3="10.10357"
                           zFract="0.45470612"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21167"
                           xFract="0.49901303"
                           y3="4.21093"
                           yFract="0.49892536"
                           z3="6.42735"
                           zFract="0.28925968"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35828"
                           xFract="0.75335071"
                           y3="0.03402"
                           yFract="0.00403081"
                           z3="4.22908"
                           zFract="0.19032763"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01287"
                           xFract="0.00152488"
                           y3="0.02021"
                           yFract="0.00239455"
                           z3="6.36466"
                           zFract="0.28643834"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00643"
                           xFract="-0.00076185"
                           y3="2.12519"
                           yFract="0.25179976"
                           z3="4.18882"
                           zFract="0.18851575"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34151"
                           xFract="0.75136374"
                           y3="4.10834"
                           yFract="0.48677014"
                           z3="8.51203"
                           zFract="0.38307966"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1241"
                           xFract="0.25167062"
                           y3="4.22028"
                           yFract="0.50003318"
                           z3="4.22455"
                           zFract="0.19012376"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07583"
                           xFract="0.24595142"
                           y3="2.09028"
                           yFract="0.24766351"
                           z3="6.34194"
                           zFract="0.28541584"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34916"
                           xFract="0.75227014"
                           y3="0.09544"
                           yFract="0.01130806"
                           z3="8.51636"
                           zFract="0.38327453"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20737"
                           xFract="0.49850355"
                           y3="0.0164"
                           yFract="0.00194313"
                           z3="6.38187"
                           zFract="0.28721287"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.13256"
                           xFract="0.48963981"
                           y3="6.34083"
                           yFract="0.75128318"
                           z3="8.55636"
                           zFract="0.38507471"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19518"
                           xFract="0.49705924"
                           y3="2.09355"
                           yFract="0.24805095"
                           z3="4.21459"
                           zFract="0.18967552"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12126"
                           xFract="0.25133412"
                           y3="-0.01929"
                           yFract="-0.00228555"
                           z3="8.66859"
                           zFract="0.39012556"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28773"
                           xFract="0.74499171"
                           y3="2.10492"
                           yFract="0.2493981"
                           z3="6.37519"
                           zFract="0.28691224"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03511"
                           xFract="0.00415995"
                           y3="6.35809"
                           yFract="0.7533282"
                           z3="4.1882"
                           zFract="0.18848785"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13502"
                           xFract="0.25296445"
                           y3="0.00622"
                           yFract="0.00073697"
                           z3="4.18962"
                           zFract="0.18855176"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13612"
                           xFract="0.25309479"
                           y3="6.3843"
                           yFract="0.75643365"
                           z3="6.34274"
                           zFract="0.28545185"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30019"
                           xFract="0.74646801"
                           y3="4.18233"
                           yFract="0.49553673"
                           z3="4.25866"
                           zFract="0.19165887"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.24766"
                           xFract="0.0293436"
                           y3="6.34839"
                           yFract="0.75217891"
                           z3="8.46744"
                           zFract="0.38107291"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3387"
                           xFract="0.75103081"
                           y3="6.35598"
                           yFract="0.7530782"
                           z3="6.21203"
                           zFract="0.27956931"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11741"
                           xFract="0.25087796"
                           y3="4.22864"
                           yFract="0.5010237"
                           z3="8.5202"
                           zFract="0.38344734"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19372"
                           xFract="0.49688626"
                           y3="2.08976"
                           yFract="0.2476019"
                           z3="8.52478"
                           zFract="0.38365347"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.1826"
                           xFract="0.49556872"
                           y3="6.34063"
                           yFract="0.75125948"
                           z3="4.23076"
                           zFract="0.19040324"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00091"
                           xFract="0.00010782"
                           y3="2.08623"
                           yFract="0.24718365"
                           z3="8.57516"
                           zFract="0.38592079"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00762"
                           xFract="0.00090284"
                           y3="4.2382"
                           yFract="0.5021564"
                           z3="6.37571"
                           zFract="0.28693564"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.40842"
                           xFract="0.99625829"
                           y3="2.09959"
                           yFract="0.24876659"
                           z3="6.24669"
                           zFract="0.28112916"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11786"
                           xFract="0.25093128"
                           y3="-0.00373"
                           yFract="-0.00044194"
                           z3="6.18633"
                           zFract="0.27841269"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.35706"
                           xFract="0.99017299"
                           y3="0.1805"
                           yFract="0.02138626"
                           z3="4.26617"
                           zFract="0.19199685"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00858"
                           xFract="-0.00101659"
                           y3="8.33471"
                           yFract="0.98752488"
                           z3="8.4922"
                           zFract="0.38218722"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23334005"
                           y3="2.17777"
                           yFract="0.25802962"
                           z3="4.22193"
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                           xFract="0.23600237"
                           y3="2.13921"
                           yFract="0.2534609"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.4954218"
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                           yFract="0.25020261"
                           z3="6.37299"
                           zFract="0.28681323"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           zFract="0.28994959"/>
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                           yFract="0.0000"
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                           xFract="0.50247393"
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                           yFract="0.00617417"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.76611137"
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                           yFract="0.24528081"
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                           xFract="0.76659005"
                           y3="2.09783"
                           yFract="0.24855806"
                           z3="8.85478"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.99240047"
                           y3="6.37648"
                           yFract="0.75550711"
                           z3="6.32766"
                           zFract="0.28477318"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.11859"
                           xFract="0.25101777"
                           y3="4.23843"
                           yFract="0.50218365"
                           z3="6.34624"
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                           xFract="0.0000"
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                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.62">
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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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                           xFract="0.74847867"
                           y3="6.32988"
                           yFract="0.74998578"
                           z3="10.10338"
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                           yFract="0.49892299"
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                           y3="0.03407"
                           yFract="0.00403673"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.00154147"
                           y3="0.02049"
                           yFract="0.00242773"
                           z3="6.3643"
                           zFract="0.28642214"/>
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                           y3="2.1241"
                           yFract="0.25167062"
                           z3="4.18892"
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                           xFract="0.7500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.34099"
                           xFract="0.75130213"
                           y3="4.1080"
                           yFract="0.48672986"
                           z3="8.51236"
                           zFract="0.38309451"/>
                     <atom elementType="Mg"
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                           xFract="0.25170261"
                           y3="4.22068"
                           yFract="0.50008057"
                           z3="4.22458"
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                           y3="2.09046"
                           yFract="0.24768483"
                           z3="6.3428"
                           zFract="0.28545455"/>
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                           y3="0.09506"
                           yFract="0.01126303"
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                           x3="4.20705"
                           xFract="0.49846564"
                           y3="0.01649"
                           yFract="0.00195379"
                           z3="6.38195"
                           zFract="0.28721647"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.2200"
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                           z3="0.0000"
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                           xFract="0.48948223"
                           y3="6.34089"
                           yFract="0.75129028"
                           z3="8.55738"
                           zFract="0.38512061"/>
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                           y3="2.09345"
                           yFract="0.2480391"
                           z3="4.21484"
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                           y3="2.10489"
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                           yFract="0.75330095"
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                           y3="0.0000"
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                           y3="0.00637"
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                           z3="4.18985"
                           zFract="0.18856211"/>
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                           xFract="0.25305213"
                           y3="6.3843"
                           yFract="0.75643365"
                           z3="6.34357"
                           zFract="0.2854892"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74651303"
                           y3="4.18218"
                           yFract="0.49551896"
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                           xFract="0.02956635"
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                           z3="8.46871"
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                           xFract="0.75102844"
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                     <bond atomRefs2="a35 a63" order="S"/>
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                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a37 a58" order="S"/>
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                     <bond atomRefs2="a38 a80" order="S"/>
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                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
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                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.3157"
                           xFract="0.74830569"
                           y3="6.33047"
                           yFract="0.75005569"
                           z3="10.10185"
                           zFract="0.45462871"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21042"
                           xFract="0.49886493"
                           y3="4.2109"
                           yFract="0.4989218"
                           z3="6.42769"
                           zFract="0.28927498"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35852"
                           xFract="0.75337915"
                           y3="0.03408"
                           yFract="0.00403791"
                           z3="4.22989"
                           zFract="0.19036409"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01332"
                           xFract="0.0015782"
                           y3="0.02091"
                           yFract="0.00247749"
                           z3="6.36367"
                           zFract="0.28639379"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01158"
                           xFract="-0.00137204"
                           y3="2.12257"
                           yFract="0.25148934"
                           z3="4.18915"
                           zFract="0.1885306"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34009"
                           xFract="0.7511955"
                           y3="4.10734"
                           yFract="0.48665166"
                           z3="8.51296"
                           zFract="0.38312151"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12492"
                           xFract="0.25176777"
                           y3="4.22147"
                           yFract="0.50017417"
                           z3="4.22471"
                           zFract="0.19013096"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07515"
                           xFract="0.24587085"
                           y3="2.09089"
                           yFract="0.24773578"
                           z3="6.34457"
                           zFract="0.2855342"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34927"
                           xFract="0.75228318"
                           y3="0.09422"
                           yFract="0.01116351"
                           z3="8.51769"
                           zFract="0.38333438"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20641"
                           xFract="0.49838981"
                           y3="0.01661"
                           yFract="0.00196801"
                           z3="6.38213"
                           zFract="0.28722457"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.12847"
                           xFract="0.48915521"
                           y3="6.34105"
                           yFract="0.75130924"
                           z3="8.55946"
                           zFract="0.38521422"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19437"
                           xFract="0.49696327"
                           y3="2.09329"
                           yFract="0.24802014"
                           z3="4.21538"
                           zFract="0.18971107"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12276"
                           xFract="0.25151185"
                           y3="-0.02012"
                           yFract="-0.00238389"
                           z3="8.67101"
                           zFract="0.39023447"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28777"
                           xFract="0.74499645"
                           y3="2.10484"
                           yFract="0.24938863"
                           z3="6.37774"
                           zFract="0.287027"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03423"
                           xFract="0.00405569"
                           y3="6.35738"
                           yFract="0.75324408"
                           z3="4.18798"
                           zFract="0.18847795"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13501"
                           xFract="0.25296327"
                           y3="0.00673"
                           yFract="0.00079739"
                           z3="4.19032"
                           zFract="0.18858326"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13494"
                           xFract="0.25295498"
                           y3="6.38432"
                           yFract="0.75643602"
                           z3="6.34542"
                           zFract="0.28557246"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30134"
                           xFract="0.74660427"
                           y3="4.18196"
                           yFract="0.49549289"
                           z3="4.25968"
                           zFract="0.19170477"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.2534"
                           xFract="0.0300237"
                           y3="6.34827"
                           yFract="0.75216469"
                           z3="8.47141"
                           zFract="0.38125158"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33871"
                           xFract="0.75103199"
                           y3="6.35658"
                           yFract="0.75314929"
                           z3="6.21437"
                           zFract="0.27967462"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11988"
                           xFract="0.25117062"
                           y3="4.22948"
                           yFract="0.50112322"
                           z3="8.52254"
                           zFract="0.38355266"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19477"
                           xFract="0.49701066"
                           y3="2.09034"
                           yFract="0.24767062"
                           z3="8.5228"
                           zFract="0.38356436"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18312"
                           xFract="0.49563033"
                           y3="6.34155"
                           yFract="0.75136848"
                           z3="4.23188"
                           zFract="0.19045365"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00246"
                           xFract="0.00029147"
                           y3="2.08611"
                           yFract="0.24716943"
                           z3="8.57736"
                           zFract="0.3860198"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00786"
                           xFract="0.00093128"
                           y3="4.2379"
                           yFract="0.50212085"
                           z3="6.37525"
                           zFract="0.28691494"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.40878"
                           xFract="0.99630095"
                           y3="2.10134"
                           yFract="0.24897393"
                           z3="6.24682"
                           zFract="0.28113501"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11797"
                           xFract="0.25094431"
                           y3="-0.00258"
                           yFract="-0.00030569"
                           z3="6.18645"
                           zFract="0.27841809"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.35753"
                           xFract="0.99022867"
                           y3="0.18175"
                           yFract="0.02153436"
                           z3="4.26723"
                           zFract="0.19204455"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00087915"
                           y3="8.33298"
                           yFract="0.98731991"
                           z3="8.49164"
                           zFract="0.38216202"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23366232"
                           y3="2.17889"
                           yFract="0.25816232"
                           z3="4.22255"
                           zFract="0.19003375"/>
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                           x3="1.99096"
                           xFract="0.23589573"
                           y3="2.1386"
                           yFract="0.25338863"
                           z3="8.48201"
                           zFract="0.38172862"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.18073"
                           xFract="0.49534716"
                           y3="2.11104"
                           yFract="0.25012322"
                           z3="6.37328"
                           zFract="0.28682628"/>
                     <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="0.75030806"
                           y3="-0.00667"
                           yFract="-0.00079028"
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                           zFract="0.29012511"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.516141"
                           y3="-0.02913"
                           yFract="-0.00345142"
                           z3="4.29571"
                           zFract="0.19332628"/>
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                           x3="4.24096"
                           xFract="0.50248341"
                           y3="0.0515"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <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="H"
                           id="a1"
                           x3="6.31537"
                           xFract="0.74826659"
                           y3="6.33057"
                           yFract="0.75006754"
                           z3="10.10041"
                           zFract="0.45456391"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2104"
                           xFract="0.49886256"
                           y3="4.21093"
                           yFract="0.49892536"
                           z3="6.42759"
                           zFract="0.28927048"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35847"
                           xFract="0.75337322"
                           y3="0.03397"
                           yFract="0.00402488"
                           z3="4.22997"
                           zFract="0.19036769"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01337"
                           xFract="0.00158412"
                           y3="0.02076"
                           yFract="0.00245972"
                           z3="6.3638"
                           zFract="0.28639964"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01024"
                           xFract="-0.00121327"
                           y3="2.12339"
                           yFract="0.25158649"
                           z3="4.18921"
                           zFract="0.1885333"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34025"
                           xFract="0.75121445"
                           y3="4.10735"
                           yFract="0.48665284"
                           z3="8.51286"
                           zFract="0.38311701"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12494"
                           xFract="0.25177014"
                           y3="4.22146"
                           yFract="0.50017299"
                           z3="4.2248"
                           zFract="0.19013501"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07508"
                           xFract="0.24586256"
                           y3="2.09099"
                           yFract="0.24774763"
                           z3="6.34461"
                           zFract="0.285536"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34942"
                           xFract="0.75230095"
                           y3="0.09409"
                           yFract="0.0111481"
                           z3="8.51768"
                           zFract="0.38333393"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2064"
                           xFract="0.49838863"
                           y3="0.01653"
                           yFract="0.00195853"
                           z3="6.38217"
                           zFract="0.28722637"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.12836"
                           xFract="0.48914218"
                           y3="6.34112"
                           yFract="0.75131754"
                           z3="8.55951"
                           zFract="0.38521647"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19429"
                           xFract="0.49695379"
                           y3="2.09331"
                           yFract="0.24802251"
                           z3="4.21542"
                           zFract="0.18971287"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12285"
                           xFract="0.25152251"
                           y3="-0.02006"
                           yFract="-0.00237678"
                           z3="8.67117"
                           zFract="0.39024167"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28776"
                           xFract="0.74499526"
                           y3="2.10488"
                           yFract="0.24939336"
                           z3="6.37799"
                           zFract="0.28703825"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03422"
                           xFract="0.0040545"
                           y3="6.35735"
                           yFract="0.75324052"
                           z3="4.18813"
                           zFract="0.1884847"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13502"
                           xFract="0.25296445"
                           y3="0.0068"
                           yFract="0.00080569"
                           z3="4.19034"
                           zFract="0.18858416"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13483"
                           xFract="0.25294194"
                           y3="6.38432"
                           yFract="0.75643602"
                           z3="6.34567"
                           zFract="0.28558371"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30135"
                           xFract="0.74660545"
                           y3="4.18205"
                           yFract="0.49550355"
                           z3="4.25984"
                           zFract="0.19171197"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.25351"
                           xFract="0.03003673"
                           y3="6.34816"
                           yFract="0.75215166"
                           z3="8.47158"
                           zFract="0.38125923"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33879"
                           xFract="0.75104147"
                           y3="6.3566"
                           yFract="0.75315166"
                           z3="6.21468"
                           zFract="0.27968857"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11995"
                           xFract="0.25117891"
                           y3="4.22939"
                           yFract="0.50111256"
                           z3="8.52266"
                           zFract="0.38355806"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19488"
                           xFract="0.4970237"
                           y3="2.09019"
                           yFract="0.24765284"
                           z3="8.52262"
                           zFract="0.38355626"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18316"
                           xFract="0.49563507"
                           y3="6.34155"
                           yFract="0.75136848"
                           z3="4.23199"
                           zFract="0.1904586"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00237"
                           xFract="0.00028081"
                           y3="2.08607"
                           yFract="0.24716469"
                           z3="8.57749"
                           zFract="0.38602565"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0078"
                           xFract="0.00092417"
                           y3="4.23795"
                           yFract="0.50212678"
                           z3="6.37527"
                           zFract="0.28691584"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.40866"
                           xFract="0.99628673"
                           y3="2.10133"
                           yFract="0.24897275"
                           z3="6.24683"
                           zFract="0.28113546"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1179"
                           xFract="0.25093602"
                           y3="-0.00252"
                           yFract="-0.00029858"
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                           zFract="0.27841539"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99021801"
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                           xFract="-0.00086967"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <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>
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                  <atomArray>
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                           x3="6.31543"
                           xFract="0.7482737"
                           y3="6.33064"
                           yFract="0.75007583"
                           z3="10.10075"
                           zFract="0.45457921"/>
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                           x3="4.21039"
                           xFract="0.49886137"
                           y3="4.21098"
                           yFract="0.49893128"
                           z3="6.42748"
                           zFract="0.28926553"/>
                     <atom elementType="Ni"
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                           x3="6.35843"
                           xFract="0.75336848"
                           y3="0.03387"
                           yFract="0.00401303"
                           z3="4.23005"
                           zFract="0.19037129"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01343"
                           xFract="0.00159123"
                           y3="0.02058"
                           yFract="0.00243839"
                           z3="6.36396"
                           zFract="0.28640684"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00877"
                           xFract="-0.0010391"
                           y3="2.12429"
                           yFract="0.25169313"
                           z3="4.18927"
                           zFract="0.188536"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34047"
                           xFract="0.75124052"
                           y3="4.1074"
                           yFract="0.48665877"
                           z3="8.51272"
                           zFract="0.38311071"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12497"
                           xFract="0.2517737"
                           y3="4.22146"
                           yFract="0.50017299"
                           z3="4.22492"
                           zFract="0.19014041"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07501"
                           xFract="0.24585427"
                           y3="2.09109"
                           yFract="0.24775948"
                           z3="6.34468"
                           zFract="0.28553915"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3496"
                           xFract="0.75232227"
                           y3="0.09394"
                           yFract="0.01113033"
                           z3="8.51765"
                           zFract="0.38333258"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20641"
                           xFract="0.49838981"
                           y3="0.01644"
                           yFract="0.00194787"
                           z3="6.38225"
                           zFract="0.28722997"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.12833"
                           xFract="0.48913863"
                           y3="6.34123"
                           yFract="0.75133057"
                           z3="8.55954"
                           zFract="0.38521782"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19423"
                           xFract="0.49694668"
                           y3="2.09335"
                           yFract="0.24802725"
                           z3="4.21546"
                           zFract="0.18971467"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12295"
                           xFract="0.25153436"
                           y3="-0.01995"
                           yFract="-0.00236374"
                           z3="8.67136"
                           zFract="0.39025023"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28775"
                           xFract="0.74499408"
                           y3="2.10492"
                           yFract="0.2493981"
                           z3="6.37824"
                           zFract="0.2870495"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03425"
                           xFract="0.00405806"
                           y3="6.35733"
                           yFract="0.75323815"
                           z3="4.18833"
                           zFract="0.1884937"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13504"
                           xFract="0.25296682"
                           y3="0.00687"
                           yFract="0.00081398"
                           z3="4.19037"
                           zFract="0.18858551"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13471"
                           xFract="0.25292773"
                           y3="6.38435"
                           yFract="0.75643957"
                           z3="6.34594"
                           zFract="0.28559586"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30132"
                           xFract="0.7466019"
                           y3="4.18216"
                           yFract="0.49551659"
                           z3="4.26001"
                           zFract="0.19171962"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.25358"
                           xFract="0.03004502"
                           y3="6.34804"
                           yFract="0.75213744"
                           z3="8.47174"
                           zFract="0.38126643"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33888"
                           xFract="0.75105213"
                           y3="6.35663"
                           yFract="0.75315521"
                           z3="6.21504"
                           zFract="0.27970477"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1200"
                           xFract="0.25118483"
                           y3="4.22925"
                           yFract="0.50109597"
                           z3="8.52279"
                           zFract="0.38356391"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19496"
                           xFract="0.49703318"
                           y3="2.0900"
                           yFract="0.24763033"
                           z3="8.52244"
                           zFract="0.38354815"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18321"
                           xFract="0.495641"
                           y3="6.34151"
                           yFract="0.75136374"
                           z3="4.23211"
                           zFract="0.190464"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00227"
                           xFract="0.00026896"
                           y3="2.0860"
                           yFract="0.2471564"
                           z3="8.57759"
                           zFract="0.38603015"/>
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                           id="a41"
                           x3="0.00772"
                           xFract="0.00091469"
                           y3="4.23802"
                           yFract="0.50213507"
                           z3="6.37534"
                           zFract="0.28691899"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="8.4085"
                           xFract="0.99626777"
                           y3="2.10128"
                           yFract="0.24896682"
                           z3="6.24684"
                           zFract="0.28113591"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11781"
                           xFract="0.25092536"
                           y3="-0.00246"
                           yFract="-0.00029147"
                           z3="6.18631"
                           zFract="0.27841179"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.99020498"
                           y3="0.18125"
                           yFract="0.02147512"
                           z3="4.26731"
                           zFract="0.19204815"/>
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                           xFract="-0.00087441"
                           y3="8.33315"
                           yFract="0.98734005"
                           z3="8.49145"
                           zFract="0.38215347"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="1.97128"
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                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <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="H"
                           id="a1"
                           x3="6.31558"
                           xFract="0.74829147"
                           y3="6.33082"
                           yFract="0.75009716"
                           z3="10.10162"
                           zFract="0.45461836"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21038"
                           xFract="0.49886019"
                           y3="4.21111"
                           yFract="0.49894668"
                           z3="6.42719"
                           zFract="0.28925248"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35835"
                           xFract="0.753359"
                           y3="0.03363"
                           yFract="0.0039846"
                           z3="4.23025"
                           zFract="0.19038029"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01359"
                           xFract="0.00161019"
                           y3="0.02011"
                           yFract="0.0023827"
                           z3="6.36436"
                           zFract="0.28642484"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00496"
                           xFract="-0.00058768"
                           y3="2.12659"
                           yFract="0.25196564"
                           z3="4.1894"
                           zFract="0.18854185"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34105"
                           xFract="0.75130924"
                           y3="4.10752"
                           yFract="0.48667299"
                           z3="8.51237"
                           zFract="0.38309496"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12505"
                           xFract="0.25178318"
                           y3="4.22145"
                           yFract="0.5001718"
                           z3="4.22522"
                           zFract="0.19015392"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07483"
                           xFract="0.24583294"
                           y3="2.09135"
                           yFract="0.24779028"
                           z3="6.34487"
                           zFract="0.2855477"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35007"
                           xFract="0.75237796"
                           y3="0.09356"
                           yFract="0.01108531"
                           z3="8.51756"
                           zFract="0.38332853"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20644"
                           xFract="0.49839336"
                           y3="0.01619"
                           yFract="0.00191825"
                           z3="6.38248"
                           zFract="0.28724032"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.12824"
                           xFract="0.48912796"
                           y3="6.3415"
                           yFract="0.75136256"
                           z3="8.55963"
                           zFract="0.38522187"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19408"
                           xFract="0.49692891"
                           y3="2.09345"
                           yFract="0.2480391"
                           z3="4.21556"
                           zFract="0.18971917"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12321"
                           xFract="0.25156517"
                           y3="-0.01968"
                           yFract="-0.00233175"
                           z3="8.67187"
                           zFract="0.39027318"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28773"
                           xFract="0.74499171"
                           y3="2.10501"
                           yFract="0.24940877"
                           z3="6.37886"
                           zFract="0.28707741"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03432"
                           xFract="0.00406635"
                           y3="6.35727"
                           yFract="0.75323104"
                           z3="4.18884"
                           zFract="0.18851665"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13507"
                           xFract="0.25297038"
                           y3="0.00703"
                           yFract="0.00083294"
                           z3="4.19044"
                           zFract="0.18858866"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13442"
                           xFract="0.25289336"
                           y3="6.38441"
                           yFract="0.75644668"
                           z3="6.34664"
                           zFract="0.28562736"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30126"
                           xFract="0.74659479"
                           y3="4.18242"
                           yFract="0.49554739"
                           z3="4.26045"
                           zFract="0.19173942"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.25374"
                           xFract="0.03006398"
                           y3="6.34775"
                           yFract="0.75210308"
                           z3="8.47216"
                           zFract="0.38128533"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33912"
                           xFract="0.75108057"
                           y3="6.35669"
                           yFract="0.75316232"
                           z3="6.21596"
                           zFract="0.27974617"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12012"
                           xFract="0.25119905"
                           y3="4.22889"
                           yFract="0.50105332"
                           z3="8.52314"
                           zFract="0.38357966"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19518"
                           xFract="0.49705924"
                           y3="2.08949"
                           yFract="0.24756991"
                           z3="8.52196"
                           zFract="0.38352655"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18332"
                           xFract="0.49565403"
                           y3="6.3414"
                           yFract="0.75135071"
                           z3="4.2324"
                           zFract="0.19047705"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00203"
                           xFract="0.00024052"
                           y3="2.08583"
                           yFract="0.24713626"
                           z3="8.57784"
                           zFract="0.3860414"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00751"
                           xFract="0.00088981"
                           y3="4.2382"
                           yFract="0.5021564"
                           z3="6.37552"
                           zFract="0.28692709"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.40809"
                           xFract="0.99621919"
                           y3="2.10115"
                           yFract="0.24895142"
                           z3="6.24687"
                           zFract="0.28113726"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11757"
                           xFract="0.25089692"
                           y3="-0.00233"
                           yFract="-0.00027607"
                           z3="6.1861"
                           zFract="0.27840234"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.35703"
                           xFract="0.99016943"
                           y3="0.18055"
                           yFract="0.02139218"
                           z3="4.26738"
                           zFract="0.19205131"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0075"
                           xFract="-0.00088863"
                           y3="8.33342"
                           yFract="0.98737204"
                           z3="8.49119"
                           zFract="0.38214176"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23342062"
                           y3="2.17835"
                           yFract="0.25809834"
                           z3="4.22268"
                           zFract="0.1900396"/>
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                           xFract="0.23596327"
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                           yFract="0.25343128"
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                           zFract="0.38178848"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49535782"
                           y3="2.1112"
                           yFract="0.25014218"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.70">
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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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                           xFract="0.74828199"
                           y3="6.33093"
                           yFract="0.75011019"
                           z3="10.10127"
                           zFract="0.45460261"/>
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                           xFract="0.498859"
                           y3="4.21119"
                           yFract="0.49895616"
                           z3="6.42714"
                           zFract="0.28925023"/>
                     <atom elementType="Ni"
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                           x3="6.35845"
                           xFract="0.75337085"
                           y3="0.0337"
                           yFract="0.00399289"
                           z3="4.23035"
                           zFract="0.19038479"/>
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                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.01365"
                           xFract="0.0016173"
                           y3="0.02003"
                           yFract="0.00237322"
                           z3="6.36445"
                           zFract="0.28642889"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0047"
                           xFract="-0.00055687"
                           y3="2.12668"
                           yFract="0.2519763"
                           z3="4.18941"
                           zFract="0.1885423"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34118"
                           xFract="0.75132464"
                           y3="4.10759"
                           yFract="0.48668128"
                           z3="8.51222"
                           zFract="0.38308821"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12518"
                           xFract="0.25179858"
                           y3="4.2216"
                           yFract="0.50018957"
                           z3="4.22535"
                           zFract="0.19015977"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07476"
                           xFract="0.24582464"
                           y3="2.09144"
                           yFract="0.24780095"
                           z3="6.34511"
                           zFract="0.28555851"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35026"
                           xFract="0.75240047"
                           y3="0.09336"
                           yFract="0.01106161"
                           z3="8.51754"
                           zFract="0.38332763"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20643"
                           xFract="0.49839218"
                           y3="0.01607"
                           yFract="0.00190403"
                           z3="6.38259"
                           zFract="0.28724527"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.12818"
                           xFract="0.48912085"
                           y3="6.34161"
                           yFract="0.75137559"
                           z3="8.55972"
                           zFract="0.38522592"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.19408"
                           xFract="0.49692891"
                           y3="2.09348"
                           yFract="0.24804265"
                           z3="4.21561"
                           zFract="0.18972142"/>
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                           x3="2.12332"
                           xFract="0.2515782"
                           y3="-0.01957"
                           yFract="-0.00231872"
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                           zFract="0.39028713"/>
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                           id="a24"
                           x3="6.28775"
                           xFract="0.74499408"
                           y3="2.10503"
                           yFract="0.24941114"
                           z3="6.37909"
                           zFract="0.28708776"/>
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                           x3="0.03439"
                           xFract="0.00407464"
                           y3="6.35729"
                           yFract="0.75323341"
                           z3="4.18906"
                           zFract="0.18852655"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.13509"
                           xFract="0.25297275"
                           y3="0.00703"
                           yFract="0.00083294"
                           z3="4.19044"
                           zFract="0.18858866"/>
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                           id="a28"
                           x3="2.13428"
                           xFract="0.25287678"
                           y3="6.38446"
                           yFract="0.75645261"
                           z3="6.34706"
                           zFract="0.28564626"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30121"
                           xFract="0.74658886"
                           y3="4.18245"
                           yFract="0.49555095"
                           z3="4.26064"
                           zFract="0.19174797"/>
                     <atom elementType="Zn"
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                           xFract="0.03009479"
                           y3="6.34768"
                           yFract="0.75209479"
                           z3="8.47245"
                           zFract="0.38129838"/>
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                           x3="6.33916"
                           xFract="0.75108531"
                           y3="6.35677"
                           yFract="0.7531718"
                           z3="6.2164"
                           zFract="0.27976598"/>
                     <atom elementType="Zn"
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                           y3="4.22874"
                           yFract="0.50103555"
                           z3="8.52343"
                           zFract="0.38359271"/>
                     <atom elementType="Zn"
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                           xFract="0.49707227"
                           y3="2.08941"
                           yFract="0.24756043"
                           z3="8.52177"
                           zFract="0.383518"/>
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                           xFract="0.4956564"
                           y3="6.34137"
                           yFract="0.75134716"
                           z3="4.23254"
                           zFract="0.19048335"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00024289"
                           y3="2.08572"
                           yFract="0.24712322"
                           z3="8.57796"
                           zFract="0.3860468"/>
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                           x3="0.00742"
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                     <bond atomRefs2="a16 a57" order="S"/>
                     <bond atomRefs2="a16 a55" order="S"/>
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                     <bond atomRefs2="a19 a21" order="S"/>
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                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a53" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <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="H"
                           id="a1"
                           x3="6.31475"
                           xFract="0.74819313"
                           y3="6.33198"
                           yFract="0.7502346"
                           z3="10.09812"
                           zFract="0.45446085"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21021"
                           xFract="0.49884005"
                           y3="4.21191"
                           yFract="0.49904147"
                           z3="6.42674"
                           zFract="0.28923222"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35932"
                           xFract="0.75347393"
                           y3="0.03433"
                           yFract="0.00406754"
                           z3="4.23129"
                           zFract="0.19042709"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01423"
                           xFract="0.00168602"
                           y3="0.01923"
                           yFract="0.00227844"
                           z3="6.36533"
                           zFract="0.2864685"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00243"
                           xFract="-0.00028791"
                           y3="2.12741"
                           yFract="0.2520628"
                           z3="4.18946"
                           zFract="0.18854455"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34234"
                           xFract="0.75146209"
                           y3="4.10819"
                           yFract="0.48675237"
                           z3="8.51084"
                           zFract="0.3830261"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12635"
                           xFract="0.2519372"
                           y3="4.22294"
                           yFract="0.50034834"
                           z3="4.22658"
                           zFract="0.19021512"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07412"
                           xFract="0.24574882"
                           y3="2.09222"
                           yFract="0.24789336"
                           z3="6.34729"
                           zFract="0.28565662"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35193"
                           xFract="0.75259834"
                           y3="0.09157"
                           yFract="0.01084953"
                           z3="8.51737"
                           zFract="0.38331998"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20629"
                           xFract="0.49837559"
                           y3="0.01497"
                           yFract="0.0017737"
                           z3="6.38356"
                           zFract="0.28728893"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.12762"
                           xFract="0.4890545"
                           y3="6.34257"
                           yFract="0.75148934"
                           z3="8.56053"
                           zFract="0.38526238"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1940"
                           xFract="0.49691943"
                           y3="2.09371"
                           yFract="0.24806991"
                           z3="4.21605"
                           zFract="0.18974122"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12434"
                           xFract="0.25169905"
                           y3="-0.01856"
                           yFract="-0.00219905"
                           z3="8.67501"
                           zFract="0.39041449"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28791"
                           xFract="0.74501303"
                           y3="2.10515"
                           yFract="0.24942536"
                           z3="6.38117"
                           zFract="0.28718137"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03503"
                           xFract="0.00415047"
                           y3="6.35748"
                           yFract="0.75325592"
                           z3="4.19099"
                           zFract="0.18861341"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13523"
                           xFract="0.25298934"
                           y3="0.00709"
                           yFract="0.00084005"
                           z3="4.1904"
                           zFract="0.18858686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13305"
                           xFract="0.25273104"
                           y3="6.38488"
                           yFract="0.75650237"
                           z3="6.35086"
                           zFract="0.28581728"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30077"
                           xFract="0.74653673"
                           y3="4.18268"
                           yFract="0.4955782"
                           z3="4.26234"
                           zFract="0.19182448"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.25636"
                           xFract="0.03037441"
                           y3="6.34707"
                           yFract="0.75202251"
                           z3="8.47502"
                           zFract="0.38141404"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33954"
                           xFract="0.75113033"
                           y3="6.35751"
                           yFract="0.75325948"
                           z3="6.2204"
                           zFract="0.27994599"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12122"
                           xFract="0.25132938"
                           y3="4.2274"
                           yFract="0.50087678"
                           z3="8.52601"
                           zFract="0.38370882"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19621"
                           xFract="0.49718128"
                           y3="2.08861"
                           yFract="0.24746564"
                           z3="8.52006"
                           zFract="0.38344104"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18357"
                           xFract="0.49568365"
                           y3="6.34107"
                           yFract="0.75131161"
                           z3="4.23383"
                           zFract="0.1905414"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00224"
                           xFract="0.0002654"
                           y3="2.08471"
                           yFract="0.24700355"
                           z3="8.57905"
                           zFract="0.38609586"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00658"
                           xFract="0.00077962"
                           y3="4.23884"
                           yFract="0.50223223"
                           z3="6.37709"
                           zFract="0.28699775"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.40701"
                           xFract="0.99609123"
                           y3="2.10132"
                           yFract="0.24897156"
                           z3="6.24717"
                           zFract="0.28115077"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11666"
                           xFract="0.2507891"
                           y3="-0.00111"
                           yFract="-0.00013152"
                           z3="6.18546"
                           zFract="0.27837354"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.35665"
                           xFract="0.99012441"
                           y3="0.18051"
                           yFract="0.02138744"
                           z3="4.26793"
                           zFract="0.19207606"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00089218"
                           y3="8.3337"
                           yFract="0.98740521"
                           z3="8.49033"
                           zFract="0.38210306"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23329739"
                           y3="2.17848"
                           yFract="0.25811374"
                           z3="4.22329"
                           zFract="0.19006706"/>
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                           xFract="0.23603791"
                           y3="2.14023"
                           yFract="0.25358175"
                           z3="8.48648"
                           zFract="0.38192979"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49537678"
                           y3="2.1117"
                           yFract="0.25020142"
                           z3="6.37316"
                           zFract="0.28682088"/>
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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="0.75024526"
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                           yFract="-0.00114929"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51632701"
                           y3="-0.02887"
                           yFract="-0.00342062"
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                           zFract="0.19338299"/>
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                           xFract="0.50239455"
                           y3="0.05358"
                           yFract="0.00634834"
                           z3="8.51777"
                           zFract="0.38333798"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.4651"
                           xFract="0.76600711"
                           y3="2.06957"
                           yFract="0.24520972"
                           z3="4.09184"
                           zFract="0.18415122"/>
                     <atom elementType="O"
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                           x3="6.47136"
                           xFract="0.76674882"
                           y3="2.09658"
                           yFract="0.24840995"
                           z3="8.85172"
                           zFract="0.39836724"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.38635"
                           xFract="0.99364336"
                           y3="6.37539"
                           yFract="0.75537796"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.73">
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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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                           xFract="0.2500"
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                           yFract="0.00230213"
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                           y3="4.10804"
                           yFract="0.4867346"
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                           yFract="0.50030924"
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                           y3="0.01524"
                           yFract="0.00180569"
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                           z3="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
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                           y3="0.00708"
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                           y3="6.38477"
                           yFract="0.75648934"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
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                           yFract="0.0000"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
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                     <bond atomRefs2="a37 a58" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.31509"
                           xFract="0.74823341"
                           y3="6.33156"
                           yFract="0.75018483"
                           z3="10.09962"
                           zFract="0.45452835"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21026"
                           xFract="0.49884597"
                           y3="4.21162"
                           yFract="0.49900711"
                           z3="6.42692"
                           zFract="0.28924032"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35897"
                           xFract="0.75343246"
                           y3="0.03409"
                           yFract="0.0040391"
                           z3="4.23092"
                           zFract="0.19041044"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0140"
                           xFract="0.00165877"
                           y3="0.01957"
                           yFract="0.00231872"
                           z3="6.36497"
                           zFract="0.2864523"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0035"
                           xFract="-0.00041469"
                           y3="2.12704"
                           yFract="0.25201896"
                           z3="4.18944"
                           zFract="0.18854365"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34185"
                           xFract="0.75140403"
                           y3="4.10794"
                           yFract="0.48672275"
                           z3="8.51141"
                           zFract="0.38305176"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12588"
                           xFract="0.25188152"
                           y3="4.22241"
                           yFract="0.50028555"
                           z3="4.22608"
                           zFract="0.19019262"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07438"
                           xFract="0.24577962"
                           y3="2.0919"
                           yFract="0.24785545"
                           z3="6.34643"
                           zFract="0.28561791"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35125"
                           xFract="0.75251777"
                           y3="0.09229"
                           yFract="0.01093483"
                           z3="8.51745"
                           zFract="0.38332358"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20633"
                           xFract="0.49838033"
                           y3="0.01542"
                           yFract="0.00182701"
                           z3="6.38317"
                           zFract="0.28727138"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.12783"
                           xFract="0.48907938"
                           y3="6.34218"
                           yFract="0.75144313"
                           z3="8.56023"
                           zFract="0.38524887"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19403"
                           xFract="0.49692299"
                           y3="2.09361"
                           yFract="0.24805806"
                           z3="4.21588"
                           zFract="0.18973357"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12393"
                           xFract="0.25165047"
                           y3="-0.01897"
                           yFract="-0.00224763"
                           z3="8.67389"
                           zFract="0.39036409"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28785"
                           xFract="0.74500592"
                           y3="2.1051"
                           yFract="0.24941943"
                           z3="6.38033"
                           zFract="0.28714356"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03478"
                           xFract="0.00412085"
                           y3="6.3574"
                           yFract="0.75324645"
                           z3="4.1902"
                           zFract="0.18857786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13518"
                           xFract="0.25298341"
                           y3="0.00706"
                           yFract="0.00083649"
                           z3="4.19041"
                           zFract="0.18858731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13354"
                           xFract="0.2527891"
                           y3="6.38471"
                           yFract="0.75648223"
                           z3="6.34936"
                           zFract="0.28574977"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30096"
                           xFract="0.74655924"
                           y3="4.18258"
                           yFract="0.49556635"
                           z3="4.26165"
                           zFract="0.19179343"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.25546"
                           xFract="0.03026777"
                           y3="6.34732"
                           yFract="0.75205213"
                           z3="8.47401"
                           zFract="0.38136859"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33938"
                           xFract="0.75111137"
                           y3="6.35722"
                           yFract="0.75322512"
                           z3="6.21878"
                           zFract="0.27987309"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12083"
                           xFract="0.25128318"
                           y3="4.22795"
                           yFract="0.50094194"
                           z3="8.52501"
                           zFract="0.38366382"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19584"
                           xFract="0.49713744"
                           y3="2.08896"
                           yFract="0.24750711"
                           z3="8.52076"
                           zFract="0.38347255"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18348"
                           xFract="0.49567299"
                           y3="6.3412"
                           yFract="0.75132701"
                           z3="4.23331"
                           zFract="0.190518"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00218"
                           xFract="0.00025829"
                           y3="2.08511"
                           yFract="0.24705095"
                           z3="8.57862"
                           zFract="0.38607651"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00693"
                           xFract="0.00082109"
                           y3="4.2386"
                           yFract="0.50220379"
                           z3="6.37652"
                           zFract="0.2869721"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.40741"
                           xFract="0.99613863"
                           y3="2.10126"
                           yFract="0.24896445"
                           z3="6.24707"
                           zFract="0.28114626"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11699"
                           xFract="0.2508282"
                           y3="-0.00154"
                           yFract="-0.00018246"
                           z3="6.1857"
                           zFract="0.27838434"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.35679"
                           xFract="0.990141"
                           y3="0.18055"
                           yFract="0.02139218"
                           z3="4.26773"
                           zFract="0.19206706"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0075"
                           xFract="-0.00088863"
                           y3="8.33358"
                           yFract="0.987391"
                           z3="8.49065"
                           zFract="0.38211746"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="1.96946"
                           xFract="0.23334834"
                           y3="2.17845"
                           yFract="0.25811019"
                           z3="4.22308"
                           zFract="0.19005761"/>
                     <atom elementType="O"
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                           x3="1.99192"
                           xFract="0.23600948"
                           y3="2.13977"
                           yFract="0.25352725"
                           z3="8.48535"
                           zFract="0.38187894"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.18092"
                           xFract="0.49536967"
                           y3="2.11152"
                           yFract="0.25018009"
                           z3="6.37325"
                           zFract="0.28682493"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.33222"
                           xFract="0.75026303"
                           y3="-0.00882"
                           yFract="-0.00104502"
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                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <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="H"
                           id="a1"
                           x3="6.31513"
                           xFract="0.74823815"
                           y3="6.33207"
                           yFract="0.75024526"
                           z3="10.10019"
                           zFract="0.45455401"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21005"
                           xFract="0.49882109"
                           y3="4.21199"
                           yFract="0.49905095"
                           z3="6.4269"
                           zFract="0.28923942"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35941"
                           xFract="0.7534846"
                           y3="0.0345"
                           yFract="0.00408768"
                           z3="4.23139"
                           zFract="0.19043159"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01429"
                           xFract="0.00169313"
                           y3="0.01937"
                           yFract="0.00229502"
                           z3="6.36531"
                           zFract="0.2864676"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00379"
                           xFract="-0.00044905"
                           y3="2.12671"
                           yFract="0.25197986"
                           z3="4.18948"
                           zFract="0.18854545"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34216"
                           xFract="0.75144076"
                           y3="4.10818"
                           yFract="0.48675118"
                           z3="8.51084"
                           zFract="0.3830261"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12646"
                           xFract="0.25195024"
                           y3="4.22312"
                           yFract="0.50036967"
                           z3="4.22669"
                           zFract="0.19022007"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07407"
                           xFract="0.24574289"
                           y3="2.09228"
                           yFract="0.24790047"
                           z3="6.34761"
                           zFract="0.28567102"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35203"
                           xFract="0.75261019"
                           y3="0.0914"
                           yFract="0.01082938"
                           z3="8.51751"
                           zFract="0.38332628"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20617"
                           xFract="0.49836137"
                           y3="0.01497"
                           yFract="0.0017737"
                           z3="6.38365"
                           zFract="0.28729298"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.12736"
                           xFract="0.4890237"
                           y3="6.34261"
                           yFract="0.75149408"
                           z3="8.56085"
                           zFract="0.38527678"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19402"
                           xFract="0.4969218"
                           y3="2.09368"
                           yFract="0.24806635"
                           z3="4.21612"
                           zFract="0.18974437"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12445"
                           xFract="0.25171209"
                           y3="-0.01856"
                           yFract="-0.00219905"
                           z3="8.67548"
                           zFract="0.39043564"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28793"
                           xFract="0.7450154"
                           y3="2.10511"
                           yFract="0.24942062"
                           z3="6.38134"
                           zFract="0.28718902"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03511"
                           xFract="0.00415995"
                           y3="6.35749"
                           yFract="0.75325711"
                           z3="4.19107"
                           zFract="0.18861701"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13527"
                           xFract="0.25299408"
                           y3="0.00707"
                           yFract="0.00083768"
                           z3="4.19036"
                           zFract="0.18858506"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13287"
                           xFract="0.25270972"
                           y3="6.38493"
                           yFract="0.75650829"
                           z3="6.35146"
                           zFract="0.28584428"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30085"
                           xFract="0.74654621"
                           y3="4.18265"
                           yFract="0.49557464"
                           z3="4.26243"
                           zFract="0.19182853"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.25704"
                           xFract="0.03045498"
                           y3="6.34709"
                           yFract="0.75202488"
                           z3="8.47553"
                           zFract="0.38143699"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33948"
                           xFract="0.75112322"
                           y3="6.35768"
                           yFract="0.75327962"
                           z3="6.22067"
                           zFract="0.27995815"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12143"
                           xFract="0.25135427"
                           y3="4.22741"
                           yFract="0.50087796"
                           z3="8.52655"
                           zFract="0.38373312"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19635"
                           xFract="0.49719787"
                           y3="2.08883"
                           yFract="0.24749171"
                           z3="8.5200"
                           zFract="0.38343834"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18362"
                           xFract="0.49568957"
                           y3="6.34116"
                           yFract="0.75132227"
                           z3="4.23396"
                           zFract="0.19054725"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00245"
                           xFract="0.00029028"
                           y3="2.08459"
                           yFract="0.24698934"
                           z3="8.57921"
                           zFract="0.38610306"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00662"
                           xFract="0.00078436"
                           y3="4.23881"
                           yFract="0.50222867"
                           z3="6.37724"
                           zFract="0.2870045"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="8.40697"
                           xFract="0.99608649"
                           y3="2.10141"
                           yFract="0.24898223"
                           z3="6.24725"
                           zFract="0.28115437"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11662"
                           xFract="0.25078436"
                           y3="-0.00093"
                           yFract="-0.00011019"
                           z3="6.1855"
                           zFract="0.27837534"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.35664"
                           xFract="0.99012322"
                           y3="0.18073"
                           yFract="0.02141351"
                           z3="4.26803"
                           zFract="0.19208056"/>
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                           id="a48"
                           x3="-0.00736"
                           xFract="-0.00087204"
                           y3="8.3335"
                           yFract="0.98738152"
                           z3="8.49032"
                           zFract="0.38210261"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23334716"
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                           yFract="0.25812915"
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                           zFract="0.38194284"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.78">
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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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                           xFract="0.74824408"
                           y3="6.33275"
                           yFract="0.75032583"
                           z3="10.10095"
                           zFract="0.45458821"/>
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                           xFract="0.49878791"
                           y3="4.21249"
                           yFract="0.49911019"
                           z3="6.42687"
                           zFract="0.28923807"/>
                     <atom elementType="Ni"
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                           x3="6.35999"
                           xFract="0.75355332"
                           y3="0.03505"
                           yFract="0.00415284"
                           z3="4.23203"
                           zFract="0.1904604"/>
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                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.01467"
                           xFract="0.00173815"
                           y3="0.0191"
                           yFract="0.00226303"
                           z3="6.36575"
                           zFract="0.2864874"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00417"
                           xFract="-0.00049408"
                           y3="2.12628"
                           yFract="0.25192891"
                           z3="4.18954"
                           zFract="0.18854815"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34258"
                           xFract="0.75149052"
                           y3="4.10851"
                           yFract="0.48679028"
                           z3="8.51009"
                           zFract="0.38299235"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12724"
                           xFract="0.25204265"
                           y3="4.22408"
                           yFract="0.50048341"
                           z3="4.2275"
                           zFract="0.19025653"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07366"
                           xFract="0.24569431"
                           y3="2.09277"
                           yFract="0.24795853"
                           z3="6.34919"
                           zFract="0.28574212"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35307"
                           xFract="0.75273341"
                           y3="0.09021"
                           yFract="0.01068839"
                           z3="8.51757"
                           zFract="0.38332898"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20595"
                           xFract="0.49833531"
                           y3="0.01437"
                           yFract="0.00170261"
                           z3="6.38428"
                           zFract="0.28732133"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.12675"
                           xFract="0.48895142"
                           y3="6.34319"
                           yFract="0.7515628"
                           z3="8.56168"
                           zFract="0.38531413"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.19399"
                           xFract="0.49691825"
                           y3="2.09377"
                           yFract="0.24807701"
                           z3="4.21645"
                           zFract="0.18975923"/>
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                           id="a23"
                           x3="2.12514"
                           xFract="0.25179384"
                           y3="-0.01801"
                           yFract="-0.00213389"
                           z3="8.67758"
                           zFract="0.39053015"/>
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                           id="a24"
                           x3="6.28803"
                           xFract="0.74502725"
                           y3="2.10514"
                           yFract="0.24942417"
                           z3="6.38269"
                           zFract="0.28724977"/>
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                           x3="0.03555"
                           xFract="0.00421209"
                           y3="6.35761"
                           yFract="0.75327133"
                           z3="4.19223"
                           zFract="0.18866922"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.1354"
                           xFract="0.25300948"
                           y3="0.00708"
                           yFract="0.00083886"
                           z3="4.19029"
                           zFract="0.18858191"/>
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                           id="a28"
                           x3="2.13197"
                           xFract="0.25260308"
                           y3="6.38523"
                           yFract="0.75654384"
                           z3="6.35426"
                           zFract="0.2859703"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30071"
                           xFract="0.74652962"
                           y3="4.18274"
                           yFract="0.49558531"
                           z3="4.26347"
                           zFract="0.19187534"/>
                     <atom elementType="Zn"
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                           x3="0.25914"
                           xFract="0.03070379"
                           y3="6.34678"
                           yFract="0.75198815"
                           z3="8.47754"
                           zFract="0.38152745"/>
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                           x3="6.33962"
                           xFract="0.75113981"
                           y3="6.35829"
                           yFract="0.7533519"
                           z3="6.22318"
                           zFract="0.28007111"/>
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                           xFract="0.25144787"
                           y3="4.22668"
                           yFract="0.50079147"
                           z3="8.52862"
                           zFract="0.38382628"/>
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                           xFract="0.49727725"
                           y3="2.08866"
                           yFract="0.24747156"
                           z3="8.51898"
                           zFract="0.38339244"/>
                     <atom elementType="Zn"
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                           xFract="0.4957109"
                           y3="6.34111"
                           yFract="0.75131635"
                           z3="4.23482"
                           zFract="0.19058596"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0028"
                           xFract="0.00033175"
                           y3="2.08388"
                           yFract="0.24690521"
                           z3="8.58001"
                           zFract="0.38613906"/>
                     <atom elementType="Zn"
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                           xFract="0.0007346"
                           y3="4.23909"
                           yFract="0.50226185"
                           z3="6.37819"
                           zFract="0.28704725"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99601659"
                           y3="2.10161"
                           yFract="0.24900592"
                           z3="6.2475"
                           zFract="0.28116562"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2507263"
                           y3="-0.00011"
                           yFract="-0.00001303"
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                           zFract="0.27836319"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a53" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <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="H"
                           id="a1"
                           x3="6.31481"
                           xFract="0.74820024"
                           y3="6.33352"
                           yFract="0.75041706"
                           z3="10.09986"
                           zFract="0.45453915"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20927"
                           xFract="0.49872867"
                           y3="4.21294"
                           yFract="0.49916351"
                           z3="6.42708"
                           zFract="0.28924752"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36036"
                           xFract="0.75359716"
                           y3="0.03544"
                           yFract="0.00419905"
                           z3="4.23262"
                           zFract="0.19048695"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01505"
                           xFract="0.00178318"
                           y3="0.01905"
                           yFract="0.00225711"
                           z3="6.36607"
                           zFract="0.2865018"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00523"
                           xFract="-0.00061967"
                           y3="2.12583"
                           yFract="0.25187559"
                           z3="4.18968"
                           zFract="0.18855446"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34263"
                           xFract="0.75149645"
                           y3="4.10872"
                           yFract="0.48681517"
                           z3="8.50956"
                           zFract="0.3829685"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12781"
                           xFract="0.25211019"
                           y3="4.22489"
                           yFract="0.50057938"
                           z3="4.22824"
                           zFract="0.19028983"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07327"
                           xFract="0.2456481"
                           y3="2.09322"
                           yFract="0.24801185"
                           z3="6.35055"
                           zFract="0.28580333"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35391"
                           xFract="0.75283294"
                           y3="0.08914"
                           yFract="0.01056161"
                           z3="8.51786"
                           zFract="0.38334203"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20557"
                           xFract="0.49829028"
                           y3="0.01401"
                           yFract="0.00165995"
                           z3="6.3847"
                           zFract="0.28734023"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.12584"
                           xFract="0.4888436"
                           y3="6.34359"
                           yFract="0.75161019"
                           z3="8.56275"
                           zFract="0.38536229"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19394"
                           xFract="0.49691232"
                           y3="2.09378"
                           yFract="0.2480782"
                           z3="4.21678"
                           zFract="0.18977408"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12581"
                           xFract="0.25187322"
                           y3="-0.01766"
                           yFract="-0.00209242"
                           z3="8.67983"
                           zFract="0.39063141"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28809"
                           xFract="0.74503436"
                           y3="2.1051"
                           yFract="0.24941943"
                           z3="6.38397"
                           zFract="0.28730738"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0360"
                           xFract="0.0042654"
                           y3="6.3577"
                           yFract="0.75328199"
                           z3="4.19317"
                           zFract="0.18871152"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1356"
                           xFract="0.25303318"
                           y3="0.00713"
                           yFract="0.00084479"
                           z3="4.19016"
                           zFract="0.18857606"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13103"
                           xFract="0.25249171"
                           y3="6.38549"
                           yFract="0.75657464"
                           z3="6.35724"
                           zFract="0.28610441"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30078"
                           xFract="0.74653791"
                           y3="4.18286"
                           yFract="0.49559953"
                           z3="4.26437"
                           zFract="0.19191584"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.2617"
                           xFract="0.03100711"
                           y3="6.34651"
                           yFract="0.75195616"
                           z3="8.47976"
                           zFract="0.38162736"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33971"
                           xFract="0.75115047"
                           y3="6.35893"
                           yFract="0.75342773"
                           z3="6.22533"
                           zFract="0.28016787"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12307"
                           xFract="0.25154858"
                           y3="4.22623"
                           yFract="0.50073815"
                           z3="8.53092"
                           zFract="0.38392979"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19785"
                           xFract="0.49737559"
                           y3="2.08887"
                           yFract="0.24749645"
                           z3="8.51815"
                           zFract="0.38335509"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18402"
                           xFract="0.49573697"
                           y3="6.34125"
                           yFract="0.75133294"
                           z3="4.23562"
                           zFract="0.19062196"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00322"
                           xFract="0.00038152"
                           y3="2.08325"
                           yFract="0.24683057"
                           z3="8.58087"
                           zFract="0.38617777"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00602"
                           xFract="0.00071327"
                           y3="4.23921"
                           yFract="0.50227607"
                           z3="6.37905"
                           zFract="0.28708596"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.40575"
                           xFract="0.99594194"
                           y3="2.10187"
                           yFract="0.24903673"
                           z3="6.24783"
                           zFract="0.28118047"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11572"
                           xFract="0.25067773"
                           y3="0.00081"
                           yFract="0.00009597"
                           z3="6.18509"
                           zFract="0.27835689"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.35631"
                           xFract="0.99008412"
                           y3="0.18122"
                           yFract="0.02147156"
                           z3="4.26887"
                           zFract="0.19211836"/>
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                           id="a48"
                           x3="-0.00632"
                           xFract="-0.00074882"
                           y3="8.33305"
                           yFract="0.9873282"
                           z3="8.48964"
                           zFract="0.38207201"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23337796"
                           y3="2.17924"
                           yFract="0.25820379"
                           z3="4.2243"
                           zFract="0.19011251"/>
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                           xFract="0.23605569"
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                           yFract="0.25372156"
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                           zFract="0.38211341"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49541943"
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                           yFract="0.25025948"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.76614692"
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                           yFract="0.24525"
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                           xFract="0.76680806"
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                           yFract="0.24831635"
                           z3="8.84894"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           yFract="0.75532583"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.11911"
                           xFract="0.25107938"
                           y3="4.23419"
                           yFract="0.50168128"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           yFract="0.5154846"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.81">
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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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                           xFract="0.74813507"
                           y3="6.33466"
                           yFract="0.75055213"
                           z3="10.09823"
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                           xFract="0.49863863"
                           y3="4.21363"
                           yFract="0.49924526"
                           z3="6.4274"
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                           xFract="0.75366114"
                           y3="0.03603"
                           yFract="0.00426896"
                           z3="4.23349"
                           zFract="0.1905261"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.01562"
                           xFract="0.00185071"
                           y3="0.01898"
                           yFract="0.00224882"
                           z3="6.36654"
                           zFract="0.28652295"/>
                     <atom elementType="Ni"
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                           x3="-0.00682"
                           xFract="-0.00080806"
                           y3="2.12515"
                           yFract="0.25179502"
                           z3="4.18988"
                           zFract="0.18856346"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34269"
                           xFract="0.75150355"
                           y3="4.10904"
                           yFract="0.48685308"
                           z3="8.50877"
                           zFract="0.38293294"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12866"
                           xFract="0.2522109"
                           y3="4.22611"
                           yFract="0.50072393"
                           z3="4.22935"
                           zFract="0.19033978"/>
                     <atom elementType="Mg"
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                           x3="2.07268"
                           xFract="0.2455782"
                           y3="2.0939"
                           yFract="0.24809242"
                           z3="6.35259"
                           zFract="0.28589514"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35516"
                           xFract="0.75298104"
                           y3="0.08753"
                           yFract="0.01037085"
                           z3="8.51829"
                           zFract="0.38336139"/>
                     <atom elementType="Mg"
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                           x3="4.2050"
                           xFract="0.49822275"
                           y3="0.01347"
                           yFract="0.00159597"
                           z3="6.38533"
                           zFract="0.28736859"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.12449"
                           xFract="0.48868365"
                           y3="6.34418"
                           yFract="0.75168009"
                           z3="8.56434"
                           zFract="0.38543384"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="4.19387"
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                           y3="2.09379"
                           yFract="0.24807938"
                           z3="4.21729"
                           zFract="0.18979703"/>
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                           xFract="0.25199171"
                           y3="-0.01713"
                           yFract="-0.00202962"
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                           zFract="0.39078353"/>
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                           y3="2.10504"
                           yFract="0.24941232"
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                           y3="6.35783"
                           yFract="0.75329739"
                           z3="4.19458"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           x3="2.13589"
                           xFract="0.25306754"
                           y3="0.00721"
                           yFract="0.00085427"
                           z3="4.18996"
                           zFract="0.18856706"/>
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                           xFract="0.25232227"
                           y3="6.38588"
                           yFract="0.75662085"
                           z3="6.36172"
                           zFract="0.28630603"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74654976"
                           y3="4.18305"
                           yFract="0.49562204"
                           z3="4.26573"
                           zFract="0.19197705"/>
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                           xFract="0.03146209"
                           y3="6.3461"
                           yFract="0.75190758"
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                           zFract="0.38177633"/>
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                           xFract="0.75116706"
                           y3="6.35991"
                           yFract="0.75354384"
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                           y3="4.22554"
                           yFract="0.5006564"
                           z3="8.53437"
                           zFract="0.38408506"/>
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                           xFract="0.4975237"
                           y3="2.08919"
                           yFract="0.24753436"
                           z3="8.5169"
                           zFract="0.38329883"/>
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                     <bond atomRefs2="a33 a75" order="S"/>
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                     <bond atomRefs2="a35 a63" order="S"/>
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                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.83">
                  <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="H"
                           id="a1"
                           x3="6.31398"
                           xFract="0.7481019"
                           y3="6.33517"
                           yFract="0.75061256"
                           z3="10.0975"
                           zFract="0.45443294"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20802"
                           xFract="0.49858057"
                           y3="4.21388"
                           yFract="0.49927488"
                           z3="6.42772"
                           zFract="0.28927633"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36087"
                           xFract="0.75365758"
                           y3="0.03596"
                           yFract="0.00426066"
                           z3="4.23372"
                           zFract="0.19053645"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01589"
                           xFract="0.0018827"
                           y3="0.01913"
                           yFract="0.00226659"
                           z3="6.36663"
                           zFract="0.286527"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00708"
                           xFract="-0.00083886"
                           y3="2.12549"
                           yFract="0.25183531"
                           z3="4.19012"
                           zFract="0.18857426"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34244"
                           xFract="0.75147393"
                           y3="4.1091"
                           yFract="0.48686019"
                           z3="8.50868"
                           zFract="0.38292889"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1287"
                           xFract="0.25221564"
                           y3="4.22635"
                           yFract="0.50075237"
                           z3="4.2297"
                           zFract="0.19035554"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07247"
                           xFract="0.24555332"
                           y3="2.09414"
                           yFract="0.24812085"
                           z3="6.35323"
                           zFract="0.28592394"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35537"
                           xFract="0.75300592"
                           y3="0.08701"
                           yFract="0.01030924"
                           z3="8.51871"
                           zFract="0.38338029"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20459"
                           xFract="0.49817417"
                           y3="0.01358"
                           yFract="0.001609"
                           z3="6.38553"
                           zFract="0.28737759"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.12349"
                           xFract="0.48856517"
                           y3="6.34437"
                           yFract="0.75170261"
                           z3="8.5653"
                           zFract="0.38547705"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19377"
                           xFract="0.49689218"
                           y3="2.09372"
                           yFract="0.24807109"
                           z3="4.2175"
                           zFract="0.18980648"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12725"
                           xFract="0.25204384"
                           y3="-0.01714"
                           yFract="-0.00203081"
                           z3="8.68482"
                           zFract="0.39085599"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28815"
                           xFract="0.74504147"
                           y3="2.10495"
                           yFract="0.24940166"
                           z3="6.38657"
                           zFract="0.28742439"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03696"
                           xFract="0.00437915"
                           y3="6.3578"
                           yFract="0.75329384"
                           z3="4.19488"
                           zFract="0.18878848"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13603"
                           xFract="0.25308412"
                           y3="0.00738"
                           yFract="0.00087441"
                           z3="4.18991"
                           zFract="0.18856481"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12897"
                           xFract="0.25224763"
                           y3="6.38603"
                           yFract="0.75663863"
                           z3="6.36367"
                           zFract="0.28639379"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30116"
                           xFract="0.74658294"
                           y3="4.18326"
                           yFract="0.49564692"
                           z3="4.26611"
                           zFract="0.19199415"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.26758"
                           xFract="0.03170379"
                           y3="6.34598"
                           yFract="0.75189336"
                           z3="8.48467"
                           zFract="0.38184833"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33993"
                           xFract="0.75117654"
                           y3="6.36026"
                           yFract="0.75358531"
                           z3="6.22942"
                           zFract="0.28035194"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12485"
                           xFract="0.25175948"
                           y3="4.22555"
                           yFract="0.50065758"
                           z3="8.53609"
                           zFract="0.38416247"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19971"
                           xFract="0.49759597"
                           y3="2.08955"
                           yFract="0.24757701"
                           z3="8.51664"
                           zFract="0.38328713"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18453"
                           xFract="0.49579739"
                           y3="6.34175"
                           yFract="0.75139218"
                           z3="4.23722"
                           zFract="0.19069397"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00419"
                           xFract="0.00049645"
                           y3="2.0820"
                           yFract="0.24668246"
                           z3="8.58275"
                           zFract="0.38626238"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0059"
                           xFract="0.00069905"
                           y3="4.23928"
                           yFract="0.50228436"
                           z3="6.38074"
                           zFract="0.28716202"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.40426"
                           xFract="0.9957654"
                           y3="2.10241"
                           yFract="0.24910071"
                           z3="6.24866"
                           zFract="0.28121782"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11494"
                           xFract="0.25058531"
                           y3="0.00285"
                           yFract="0.00033768"
                           z3="6.18488"
                           zFract="0.27834743"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.9900391"
                           y3="0.18159"
                           yFract="0.0215154"
                           z3="4.26986"
                           zFract="0.19216292"/>
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                           xFract="-0.00051066"
                           y3="8.33207"
                           yFract="0.98721209"
                           z3="8.48931"
                           zFract="0.38205716"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23343602"
                           y3="2.17988"
                           yFract="0.25827962"
                           z3="4.22525"
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                           xFract="0.23604858"
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                           z3="8.49448"
                           zFract="0.38228983"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49549408"
                           y3="2.11257"
                           yFract="0.2503045"
                           z3="6.37225"
                           zFract="0.28677993"/>
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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="0.75016825"
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                           yFract="-0.00236019"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.51676777"
                           y3="-0.02786"
                           yFract="-0.00330095"
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                           xFract="0.5021955"
                           y3="0.05548"
                           yFract="0.00657346"
                           z3="8.51911"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.4672"
                           xFract="0.76625592"
                           y3="2.07024"
                           yFract="0.2452891"
                           z3="4.09481"
                           zFract="0.18428488"/>
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                           x3="6.47235"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.31277"
                           xFract="0.74795853"
                           y3="6.33699"
                           yFract="0.7508282"
                           z3="10.09482"
                           zFract="0.45431233"/>
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                           x3="4.2054"
                           xFract="0.49827014"
                           y3="4.21456"
                           yFract="0.49935545"
                           z3="6.42983"
                           zFract="0.28937129"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35928"
                           xFract="0.75346919"
                           y3="0.0339"
                           yFract="0.00401659"
                           z3="4.23361"
                           zFract="0.1905315"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01694"
                           xFract="0.00200711"
                           y3="0.02068"
                           yFract="0.00245024"
                           z3="6.36634"
                           zFract="0.28651395"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00565"
                           xFract="-0.00066943"
                           y3="2.13016"
                           yFract="0.25238863"
                           z3="4.19174"
                           zFract="0.18864716"/>
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                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33995"
                           xFract="0.75117891"
                           y3="4.10888"
                           yFract="0.48683412"
                           z3="8.50981"
                           zFract="0.38297975"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12699"
                           xFract="0.25201303"
                           y3="4.2256"
                           yFract="0.50066351"
                           z3="4.23021"
                           zFract="0.19037849"/>
                     <atom elementType="Mg"
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                           x3="2.07199"
                           xFract="0.24549645"
                           y3="2.09471"
                           yFract="0.24818839"
                           z3="6.35407"
                           zFract="0.28596175"/>
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                           x3="6.35423"
                           xFract="0.75287085"
                           y3="0.08608"
                           yFract="0.01019905"
                           z3="8.52146"
                           zFract="0.38350405"/>
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                           x3="4.20222"
                           xFract="0.49789336"
                           y3="0.01591"
                           yFract="0.00188507"
                           z3="6.38579"
                           zFract="0.28738929"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.48788152"
                           y3="6.34468"
                           yFract="0.75173934"
                           z3="8.57015"
                           zFract="0.38569532"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49680806"
                           y3="2.09309"
                           yFract="0.24799645"
                           z3="4.21818"
                           zFract="0.18983708"/>
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                           xFract="0.25223341"
                           y3="-0.01844"
                           yFract="-0.00218483"
                           z3="8.69131"
                           zFract="0.39114806"/>
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                           xFract="0.74497749"
                           y3="2.10431"
                           yFract="0.24932583"
                           z3="6.38813"
                           zFract="0.2874946"/>
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                           xFract="0.00448341"
                           y3="6.3572"
                           yFract="0.75322275"
                           z3="4.19425"
                           zFract="0.18876013"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.25314573"
                           y3="0.00865"
                           yFract="0.00102488"
                           z3="4.1900"
                           zFract="0.18856886"/>
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                           x3="2.12666"
                           xFract="0.25197393"
                           y3="6.3865"
                           yFract="0.75669431"
                           z3="6.37052"
                           zFract="0.28670207"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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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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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30345"
                           xFract="0.74685427"
                           y3="4.18473"
                           yFract="0.49582109"
                           z3="4.26634"
                           zFract="0.1920045"/>
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                           xFract="0.03279502"
                           y3="6.34584"
                           yFract="0.75187678"
                           z3="8.49116"
                           zFract="0.38214041"/>
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                           xFract="0.7512263"
                           y3="6.36112"
                           yFract="0.7536872"
                           z3="6.22949"
                           zFract="0.28035509"/>
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                           y3="4.22723"
                           yFract="0.50085664"
                           z3="8.54337"
                           zFract="0.3844901"/>
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                           y3="2.09198"
                           yFract="0.24786493"
                           z3="8.51726"
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                           y3="6.34375"
                           yFract="0.75162915"
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                     <bond atomRefs2="a35 a63" order="S"/>
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                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
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                     <bond atomRefs2="a37 a58" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.31298"
                           xFract="0.74798341"
                           y3="6.33667"
                           yFract="0.75079028"
                           z3="10.09528"
                           zFract="0.45433303"/>
                     <atom elementType="Ni"
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                           x3="4.20585"
                           xFract="0.49832346"
                           y3="4.21444"
                           yFract="0.49934123"
                           z3="6.42946"
                           zFract="0.28935464"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35955"
                           xFract="0.75350118"
                           y3="0.03426"
                           yFract="0.00405924"
                           z3="4.23363"
                           zFract="0.1905324"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01676"
                           xFract="0.00198578"
                           y3="0.02041"
                           yFract="0.00241825"
                           z3="6.36639"
                           zFract="0.2865162"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0059"
                           xFract="-0.00069905"
                           y3="2.12935"
                           yFract="0.25229265"
                           z3="4.19146"
                           zFract="0.18863456"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34038"
                           xFract="0.75122986"
                           y3="4.10892"
                           yFract="0.48683886"
                           z3="8.50961"
                           zFract="0.38297075"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12729"
                           xFract="0.25204858"
                           y3="4.22573"
                           yFract="0.50067891"
                           z3="4.23012"
                           zFract="0.19037444"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07207"
                           xFract="0.24550592"
                           y3="2.09462"
                           yFract="0.24817773"
                           z3="6.35392"
                           zFract="0.285955"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35443"
                           xFract="0.75289455"
                           y3="0.08624"
                           yFract="0.01021801"
                           z3="8.52098"
                           zFract="0.38348245"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20263"
                           xFract="0.49794194"
                           y3="0.01551"
                           yFract="0.00183768"
                           z3="6.38574"
                           zFract="0.28738704"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.11872"
                           xFract="0.4880"
                           y3="6.34463"
                           yFract="0.75173341"
                           z3="8.56931"
                           zFract="0.38565752"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19319"
                           xFract="0.49682346"
                           y3="2.0932"
                           yFract="0.24800948"
                           z3="4.21806"
                           zFract="0.18983168"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12858"
                           xFract="0.25220142"
                           y3="-0.01822"
                           yFract="-0.00215877"
                           z3="8.69019"
                           zFract="0.39109766"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.2877"
                           xFract="0.74498815"
                           y3="2.10442"
                           yFract="0.24933886"
                           z3="6.38786"
                           zFract="0.28748245"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03768"
                           xFract="0.00446445"
                           y3="6.3573"
                           yFract="0.7532346"
                           z3="4.19436"
                           zFract="0.18876508"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13646"
                           xFract="0.25313507"
                           y3="0.00843"
                           yFract="0.00099882"
                           z3="4.18998"
                           zFract="0.18856796"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12706"
                           xFract="0.25202133"
                           y3="6.38642"
                           yFract="0.75668483"
                           z3="6.36933"
                           zFract="0.28664851"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30305"
                           xFract="0.74680687"
                           y3="4.18447"
                           yFract="0.49579028"
                           z3="4.2663"
                           zFract="0.1920027"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.2752"
                           xFract="0.03260664"
                           y3="6.34587"
                           yFract="0.75188033"
                           z3="8.49004"
                           zFract="0.38209001"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34028"
                           xFract="0.75121801"
                           y3="6.36097"
                           yFract="0.75366943"
                           z3="6.22948"
                           zFract="0.28035464"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12604"
                           xFract="0.25190047"
                           y3="4.22694"
                           yFract="0.50082227"
                           z3="8.54211"
                           zFract="0.38443339"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20181"
                           xFract="0.49784479"
                           y3="2.09156"
                           yFract="0.24781517"
                           z3="8.51715"
                           zFract="0.38331008"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18534"
                           xFract="0.49589336"
                           y3="6.3434"
                           yFract="0.75158768"
                           z3="4.23777"
                           zFract="0.19071872"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00556"
                           xFract="0.00065877"
                           y3="2.08157"
                           yFract="0.24663152"
                           z3="8.5846"
                           zFract="0.38634563"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00751"
                           xFract="0.00088981"
                           y3="4.23815"
                           yFract="0.50215047"
                           z3="6.3813"
                           zFract="0.28718722"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.4020"
                           xFract="0.99549763"
                           y3="2.10283"
                           yFract="0.24915047"
                           z3="6.25009"
                           zFract="0.28128218"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11502"
                           xFract="0.25059479"
                           y3="0.00486"
                           yFract="0.00057583"
                           z3="6.1853"
                           zFract="0.27836634"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.35505"
                           xFract="0.98993483"
                           y3="0.18062"
                           yFract="0.02140047"
                           z3="4.27086"
                           zFract="0.19220792"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00128"
                           xFract="-0.00015166"
                           y3="8.32978"
                           yFract="0.98694076"
                           z3="8.49038"
                           zFract="0.38210531"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="1.97013"
                           xFract="0.23342773"
                           y3="2.17886"
                           yFract="0.25815877"
                           z3="4.22577"
                           zFract="0.19017867"/>
                     <atom elementType="O"
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                           x3="1.99121"
                           xFract="0.23592536"
                           y3="2.14284"
                           yFract="0.253891"
                           z3="8.49687"
                           zFract="0.38239739"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.88">
                  <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="H"
                           id="a1"
                           x3="6.31356"
                           xFract="0.74805213"
                           y3="6.33642"
                           yFract="0.75076066"
                           z3="10.09792"
                           zFract="0.45445185"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20627"
                           xFract="0.49837322"
                           y3="4.21441"
                           yFract="0.49933768"
                           z3="6.4293"
                           zFract="0.28934743"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35986"
                           xFract="0.75353791"
                           y3="0.03451"
                           yFract="0.00408886"
                           z3="4.23345"
                           zFract="0.1905243"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01652"
                           xFract="0.00195735"
                           y3="0.02019"
                           yFract="0.00239218"
                           z3="6.3664"
                           zFract="0.28651665"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00592"
                           xFract="-0.00070142"
                           y3="2.12822"
                           yFract="0.25215877"
                           z3="4.19134"
                           zFract="0.18862916"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34084"
                           xFract="0.75128436"
                           y3="4.1092"
                           yFract="0.48687204"
                           z3="8.50972"
                           zFract="0.3829757"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12722"
                           xFract="0.25204028"
                           y3="4.22575"
                           yFract="0.50068128"
                           z3="4.22984"
                           zFract="0.19036184"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07225"
                           xFract="0.24552725"
                           y3="2.09446"
                           yFract="0.24815877"
                           z3="6.35358"
                           zFract="0.28593969"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35412"
                           xFract="0.75285782"
                           y3="0.08634"
                           yFract="0.01022986"
                           z3="8.52087"
                           zFract="0.3834775"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20277"
                           xFract="0.49795853"
                           y3="0.01559"
                           yFract="0.00184716"
                           z3="6.38574"
                           zFract="0.28738704"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.11958"
                           xFract="0.4881019"
                           y3="6.34456"
                           yFract="0.75172512"
                           z3="8.56902"
                           zFract="0.38564446"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19327"
                           xFract="0.49683294"
                           y3="2.09332"
                           yFract="0.2480237"
                           z3="4.21792"
                           zFract="0.18982538"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12843"
                           xFract="0.25218365"
                           y3="-0.0183"
                           yFract="-0.00216825"
                           z3="8.68967"
                           zFract="0.39107426"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28764"
                           xFract="0.74498104"
                           y3="2.10442"
                           yFract="0.24933886"
                           z3="6.38726"
                           zFract="0.28745545"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03768"
                           xFract="0.00446445"
                           y3="6.35741"
                           yFract="0.75324763"
                           z3="4.19411"
                           zFract="0.18875383"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13628"
                           xFract="0.25311374"
                           y3="0.00843"
                           yFract="0.00099882"
                           z3="4.19011"
                           zFract="0.18857381"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1273"
                           xFract="0.25204976"
                           y3="6.38644"
                           yFract="0.7566872"
                           z3="6.36833"
                           zFract="0.28660351"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30277"
                           xFract="0.7467737"
                           y3="4.18447"
                           yFract="0.49579028"
                           z3="4.26609"
                           zFract="0.19199325"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.27411"
                           xFract="0.03247749"
                           y3="6.34575"
                           yFract="0.75186611"
                           z3="8.4894"
                           zFract="0.38206121"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3403"
                           xFract="0.75122038"
                           y3="6.36059"
                           yFract="0.75362441"
                           z3="6.22904"
                           zFract="0.28033483"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12553"
                           xFract="0.25184005"
                           y3="4.22687"
                           yFract="0.50081398"
                           z3="8.54171"
                           zFract="0.38441539"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20153"
                           xFract="0.49781161"
                           y3="2.09122"
                           yFract="0.24777488"
                           z3="8.5176"
                           zFract="0.38333033"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18511"
                           xFract="0.49586611"
                           y3="6.34323"
                           yFract="0.75156754"
                           z3="4.23754"
                           zFract="0.19070837"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0053"
                           xFract="0.00062796"
                           y3="2.08191"
                           yFract="0.2466718"
                           z3="8.58442"
                           zFract="0.38633753"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00743"
                           xFract="0.00088033"
                           y3="4.2383"
                           yFract="0.50216825"
                           z3="6.38151"
                           zFract="0.28719667"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.4021"
                           xFract="0.99550948"
                           y3="2.1028"
                           yFract="0.24914692"
                           z3="6.25003"
                           zFract="0.28127948"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1152"
                           xFract="0.25061611"
                           y3="0.00476"
                           yFract="0.00056398"
                           z3="6.18544"
                           zFract="0.27837264"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.35479"
                           xFract="0.98990403"
                           y3="0.18094"
                           yFract="0.02143839"
                           z3="4.27077"
                           zFract="0.19220387"/>
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                           id="a48"
                           x3="-0.00121"
                           xFract="-0.00014336"
                           y3="8.33008"
                           yFract="0.9869763"
                           z3="8.49073"
                           zFract="0.38212106"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23341588"
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                           yFract="0.25814929"
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                           yFract="0.25388863"
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                           xFract="0.5000"
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                           zFract="0.28679973"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.89">
                  <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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                           xFract="0.74804739"
                           y3="6.33639"
                           yFract="0.75075711"
                           z3="10.09765"
                           zFract="0.45443969"/>
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                           x3="4.2063"
                           xFract="0.49837678"
                           y3="4.21439"
                           yFract="0.49933531"
                           z3="6.42925"
                           zFract="0.28934518"/>
                     <atom elementType="Ni"
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                           x3="6.35987"
                           xFract="0.7535391"
                           y3="0.03455"
                           yFract="0.0040936"
                           z3="4.23348"
                           zFract="0.19052565"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01652"
                           xFract="0.00195735"
                           y3="0.02017"
                           yFract="0.00238981"
                           z3="6.36641"
                           zFract="0.2865171"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00597"
                           xFract="-0.00070735"
                           y3="2.12822"
                           yFract="0.25215877"
                           z3="4.1913"
                           zFract="0.18862736"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34086"
                           xFract="0.75128673"
                           y3="4.10917"
                           yFract="0.48686848"
                           z3="8.50967"
                           zFract="0.38297345"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12728"
                           xFract="0.25204739"
                           y3="4.22577"
                           yFract="0.50068365"
                           z3="4.22987"
                           zFract="0.19036319"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07224"
                           xFract="0.24552607"
                           y3="2.09447"
                           yFract="0.24815995"
                           z3="6.3536"
                           zFract="0.28594059"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3542"
                           xFract="0.7528673"
                           y3="0.08636"
                           yFract="0.01023223"
                           z3="8.52079"
                           zFract="0.3834739"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20283"
                           xFract="0.49796564"
                           y3="0.0155"
                           yFract="0.00183649"
                           z3="6.38573"
                           zFract="0.28738659"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.11966"
                           xFract="0.48811137"
                           y3="6.34456"
                           yFract="0.75172512"
                           z3="8.5689"
                           zFract="0.38563906"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.19329"
                           xFract="0.49683531"
                           y3="2.09333"
                           yFract="0.24802488"
                           z3="4.21791"
                           zFract="0.18982493"/>
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                           id="a23"
                           x3="2.12839"
                           xFract="0.25217891"
                           y3="-0.01824"
                           yFract="-0.00216114"
                           z3="8.68952"
                           zFract="0.39106751"/>
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                           id="a24"
                           x3="6.28767"
                           xFract="0.7449846"
                           y3="2.10444"
                           yFract="0.24934123"
                           z3="6.38729"
                           zFract="0.2874568"/>
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                           x3="0.03765"
                           xFract="0.0044609"
                           y3="6.35741"
                           yFract="0.75324763"
                           z3="4.19416"
                           zFract="0.18875608"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.13629"
                           xFract="0.25311493"
                           y3="0.00839"
                           yFract="0.00099408"
                           z3="4.19009"
                           zFract="0.18857291"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12734"
                           xFract="0.2520545"
                           y3="6.38643"
                           yFract="0.75668602"
                           z3="6.36823"
                           zFract="0.28659901"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30273"
                           xFract="0.74676896"
                           y3="4.18442"
                           yFract="0.49578436"
                           z3="4.26611"
                           zFract="0.19199415"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.27395"
                           xFract="0.03245853"
                           y3="6.34577"
                           yFract="0.75186848"
                           z3="8.48927"
                           zFract="0.38205536"/>
                     <atom elementType="Zn"
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                           x3="6.34028"
                           xFract="0.75121801"
                           y3="6.36061"
                           yFract="0.75362678"
                           z3="6.2291"
                           zFract="0.28033753"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12555"
                           xFract="0.25184242"
                           y3="4.22682"
                           yFract="0.50080806"
                           z3="8.54151"
                           zFract="0.38440639"/>
                     <atom elementType="Zn"
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                           x3="4.20148"
                           xFract="0.49780569"
                           y3="2.09119"
                           yFract="0.24777133"
                           z3="8.51752"
                           zFract="0.38332673"/>
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                           xFract="0.49586611"
                           y3="6.34319"
                           yFract="0.7515628"
                           z3="4.23755"
                           zFract="0.19070882"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.00062559"
                           y3="2.08188"
                           yFract="0.24666825"
                           z3="8.58437"
                           zFract="0.38633528"/>
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                           xFract="0.00087322"
                           y3="4.23833"
                           yFract="0.5021718"
                           z3="6.38146"
                           zFract="0.28719442"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="8.40218"
                           xFract="0.99551896"
                           y3="2.10279"
                           yFract="0.24914573"
                           z3="6.24998"
                           zFract="0.28127723"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
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                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a20 a36" order="S"/>
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                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a53" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.91">
                  <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="H"
                           id="a1"
                           x3="6.31335"
                           xFract="0.74802725"
                           y3="6.33693"
                           yFract="0.75082109"
                           z3="10.09835"
                           zFract="0.4544712"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20635"
                           xFract="0.4983827"
                           y3="4.21484"
                           yFract="0.49938863"
                           z3="6.43018"
                           zFract="0.28938704"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36009"
                           xFract="0.75356517"
                           y3="0.03436"
                           yFract="0.00407109"
                           z3="4.23262"
                           zFract="0.19048695"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01622"
                           xFract="0.0019218"
                           y3="0.02019"
                           yFract="0.00239218"
                           z3="6.36653"
                           zFract="0.2865225"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00559"
                           xFract="-0.00066232"
                           y3="2.12645"
                           yFract="0.25194905"
                           z3="4.19194"
                           zFract="0.18865617"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34125"
                           xFract="0.75133294"
                           y3="4.11042"
                           yFract="0.48701659"
                           z3="8.51078"
                           zFract="0.3830234"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12587"
                           xFract="0.25188033"
                           y3="4.22551"
                           yFract="0.50065284"
                           z3="4.22922"
                           zFract="0.19033393"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07276"
                           xFract="0.24558768"
                           y3="2.09435"
                           yFract="0.24814573"
                           z3="6.35336"
                           zFract="0.28592979"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35212"
                           xFract="0.75262085"
                           y3="0.08593"
                           yFract="0.01018128"
                           z3="8.52205"
                           zFract="0.3835306"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20177"
                           xFract="0.49784005"
                           y3="0.01743"
                           yFract="0.00206517"
                           z3="6.38646"
                           zFract="0.28741944"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.11883"
                           xFract="0.48801303"
                           y3="6.34478"
                           yFract="0.75175118"
                           z3="8.57108"
                           zFract="0.38573717"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19325"
                           xFract="0.49683057"
                           y3="2.09345"
                           yFract="0.2480391"
                           z3="4.21783"
                           zFract="0.18982133"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12904"
                           xFract="0.25225592"
                           y3="-0.01961"
                           yFract="-0.00232346"
                           z3="8.69232"
                           zFract="0.39119352"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28695"
                           xFract="0.74489929"
                           y3="2.10396"
                           yFract="0.24928436"
                           z3="6.38563"
                           zFract="0.28738209"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03834"
                           xFract="0.00454265"
                           y3="6.35737"
                           yFract="0.75324289"
                           z3="4.19273"
                           zFract="0.18869172"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13582"
                           xFract="0.25305924"
                           y3="0.00934"
                           yFract="0.00110664"
                           z3="4.19085"
                           zFract="0.18860711"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12674"
                           xFract="0.25198341"
                           y3="6.38699"
                           yFract="0.75675237"
                           z3="6.36891"
                           zFract="0.28662961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30305"
                           xFract="0.74680687"
                           y3="4.18546"
                           yFract="0.49590758"
                           z3="4.26548"
                           zFract="0.1919658"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.27618"
                           xFract="0.03272275"
                           y3="6.34537"
                           yFract="0.75182109"
                           z3="8.49134"
                           zFract="0.38214851"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34066"
                           xFract="0.75126303"
                           y3="6.3595"
                           yFract="0.75349526"
                           z3="6.22745"
                           zFract="0.28026328"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12432"
                           xFract="0.25169668"
                           y3="4.22751"
                           yFract="0.50088981"
                           z3="8.54545"
                           zFract="0.38458371"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20188"
                           xFract="0.49785308"
                           y3="2.09124"
                           yFract="0.24777725"
                           z3="8.52007"
                           zFract="0.38344149"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.1848"
                           xFract="0.49582938"
                           y3="6.34376"
                           yFract="0.75163033"
                           z3="4.23722"
                           zFract="0.19069397"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00558"
                           xFract="0.00066114"
                           y3="2.08289"
                           yFract="0.24678791"
                           z3="8.58525"
                           zFract="0.38637489"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00834"
                           xFract="0.00098815"
                           y3="4.23815"
                           yFract="0.50215047"
                           z3="6.38322"
                           zFract="0.28727363"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.40055"
                           xFract="0.99532583"
                           y3="2.10291"
                           yFract="0.24915995"
                           z3="6.25081"
                           zFract="0.28131458"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11585"
                           xFract="0.25069313"
                           y3="0.00617"
                           yFract="0.00073104"
                           z3="6.18631"
                           zFract="0.27841179"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.35281"
                           xFract="0.98966943"
                           y3="0.18137"
                           yFract="0.02148934"
                           z3="4.27095"
                           zFract="0.19221197"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00047"
                           xFract="0.00005569"
                           y3="8.32942"
                           yFract="0.9868981"
                           z3="8.49299"
                           zFract="0.38222277"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23336848"
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                           yFract="0.25794431"
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                           zFract="0.19018857"/>
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                           xFract="0.23597749"
                           y3="2.1449"
                           yFract="0.25413507"
                           z3="8.49548"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.25029976"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.7662263"
                           y3="2.0698"
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                           xFract="0.76695972"
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                           yFract="0.24818128"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.99669431"
                           y3="6.37637"
                           yFract="0.75549408"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           x3="2.11809"
                           xFract="0.25095853"
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                           yFract="0.50158768"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.92">
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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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                           xFract="0.74795024"
                           y3="6.33715"
                           yFract="0.75084716"
                           z3="10.09551"
                           zFract="0.45434338"/>
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                           xFract="0.49842299"
                           y3="4.21502"
                           yFract="0.49940995"
                           z3="6.43065"
                           zFract="0.28940819"/>
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                           x3="6.36018"
                           xFract="0.75357583"
                           y3="0.03455"
                           yFract="0.0040936"
                           z3="4.23254"
                           zFract="0.19048335"/>
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                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.01605"
                           xFract="0.00190166"
                           y3="0.02002"
                           yFract="0.00237204"
                           z3="6.36705"
                           zFract="0.2865459"/>
                     <atom elementType="Ni"
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                           xFract="-0.00074289"
                           y3="2.12628"
                           yFract="0.25192891"
                           z3="4.19209"
                           zFract="0.18866292"/>
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                           id="a10"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3417"
                           xFract="0.75138626"
                           y3="4.11096"
                           yFract="0.48708057"
                           z3="8.51093"
                           zFract="0.38303015"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12557"
                           xFract="0.25184479"
                           y3="4.22572"
                           yFract="0.50067773"
                           z3="4.22924"
                           zFract="0.19033483"/>
                     <atom elementType="Mg"
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                           x3="2.07296"
                           xFract="0.24561137"
                           y3="2.09456"
                           yFract="0.24817062"
                           z3="6.35363"
                           zFract="0.28594194"/>
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                           x3="6.35191"
                           xFract="0.75259597"
                           y3="0.08563"
                           yFract="0.01014573"
                           z3="8.52201"
                           zFract="0.3835288"/>
                     <atom elementType="Mg"
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                           x3="4.2018"
                           xFract="0.4978436"
                           y3="0.01763"
                           yFract="0.00208886"
                           z3="6.38681"
                           zFract="0.28743519"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.11918"
                           xFract="0.4880545"
                           y3="6.34466"
                           yFract="0.75173697"
                           z3="8.57147"
                           zFract="0.38575473"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49684597"
                           y3="2.09369"
                           yFract="0.24806754"
                           z3="4.21779"
                           zFract="0.18981953"/>
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                           xFract="0.25225592"
                           y3="-0.01999"
                           yFract="-0.00236848"
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                           xFract="0.74487441"
                           y3="2.10387"
                           yFract="0.2492737"
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                           yFract="0.75325355"
                           z3="4.19252"
                           zFract="0.18868227"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13559"
                           xFract="0.25303199"
                           y3="0.0095"
                           yFract="0.00112559"
                           z3="4.19113"
                           zFract="0.18861971"/>
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                           x3="2.12677"
                           xFract="0.25198697"
                           y3="6.38725"
                           yFract="0.75678318"
                           z3="6.36871"
                           zFract="0.28662061"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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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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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30295"
                           xFract="0.74679502"
                           y3="4.18558"
                           yFract="0.4959218"
                           z3="4.26536"
                           zFract="0.1919604"/>
                     <atom elementType="Zn"
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                           xFract="0.03275355"
                           y3="6.34555"
                           yFract="0.75184242"
                           z3="8.49181"
                           zFract="0.38216967"/>
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                           xFract="0.75127488"
                           y3="6.35921"
                           yFract="0.7534609"
                           z3="6.22711"
                           zFract="0.28024797"/>
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                           x3="2.12401"
                           xFract="0.25165995"
                           y3="4.22723"
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                     <bond atomRefs2="a33 a75" order="S"/>
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                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
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                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
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                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
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                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.31301"
                           xFract="0.74798697"
                           y3="6.33711"
                           yFract="0.75084242"
                           z3="10.09693"
                           zFract="0.45440729"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20695"
                           xFract="0.49845379"
                           y3="4.21503"
                           yFract="0.49941114"
                           z3="6.43087"
                           zFract="0.28941809"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36016"
                           xFract="0.75357346"
                           y3="0.0347"
                           yFract="0.00411137"
                           z3="4.23269"
                           zFract="0.1904901"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01601"
                           xFract="0.00189692"
                           y3="0.0199"
                           yFract="0.00235782"
                           z3="6.36754"
                           zFract="0.28656796"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00684"
                           xFract="-0.00081043"
                           y3="2.12662"
                           yFract="0.25196919"
                           z3="4.19209"
                           zFract="0.18866292"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34195"
                           xFract="0.75141588"
                           y3="4.11108"
                           yFract="0.48709479"
                           z3="8.51082"
                           zFract="0.3830252"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12565"
                           xFract="0.25185427"
                           y3="4.22593"
                           yFract="0.50070261"
                           z3="4.22947"
                           zFract="0.19034518"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07303"
                           xFract="0.24561967"
                           y3="2.09483"
                           yFract="0.24820261"
                           z3="6.3541"
                           zFract="0.2859631"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35227"
                           xFract="0.75263863"
                           y3="0.08548"
                           yFract="0.01012796"
                           z3="8.5217"
                           zFract="0.38351485"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20208"
                           xFract="0.49787678"
                           y3="0.01735"
                           yFract="0.00205569"
                           z3="6.38709"
                           zFract="0.28744779"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.11951"
                           xFract="0.4880936"
                           y3="6.34457"
                           yFract="0.7517263"
                           z3="8.57139"
                           zFract="0.38575113"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1935"
                           xFract="0.49686019"
                           y3="2.09388"
                           yFract="0.24809005"
                           z3="4.2178"
                           zFract="0.18981998"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12892"
                           xFract="0.25224171"
                           y3="-0.02005"
                           yFract="-0.00237559"
                           z3="8.6930"
                           zFract="0.39122412"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28672"
                           xFract="0.74487204"
                           y3="2.1039"
                           yFract="0.24927725"
                           z3="6.38448"
                           zFract="0.28733033"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03858"
                           xFract="0.00457109"
                           y3="6.35751"
                           yFract="0.75325948"
                           z3="4.1927"
                           zFract="0.18869037"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13546"
                           xFract="0.25301659"
                           y3="0.00944"
                           yFract="0.00111848"
                           z3="4.19124"
                           zFract="0.18862466"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12696"
                           xFract="0.25200948"
                           y3="6.38737"
                           yFract="0.75679739"
                           z3="6.36844"
                           zFract="0.28660846"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30278"
                           xFract="0.74677488"
                           y3="4.18545"
                           yFract="0.4959064"
                           z3="4.2654"
                           zFract="0.1919622"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.27631"
                           xFract="0.03273815"
                           y3="6.34588"
                           yFract="0.75188152"
                           z3="8.49181"
                           zFract="0.38216967"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34076"
                           xFract="0.75127488"
                           y3="6.35925"
                           yFract="0.75346564"
                           z3="6.22715"
                           zFract="0.28024977"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12409"
                           xFract="0.25166943"
                           y3="4.22685"
                           yFract="0.50081161"
                           z3="8.54694"
                           zFract="0.38465077"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20142"
                           xFract="0.49779858"
                           y3="2.09112"
                           yFract="0.24776303"
                           z3="8.52139"
                           zFract="0.3835009"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18432"
                           xFract="0.49577251"
                           y3="6.34371"
                           yFract="0.75162441"
                           z3="4.23721"
                           zFract="0.19069352"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00563"
                           xFract="0.00066706"
                           y3="2.08299"
                           yFract="0.24679976"
                           z3="8.58538"
                           zFract="0.38638074"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00838"
                           xFract="0.00099289"
                           y3="4.23857"
                           yFract="0.50220024"
                           z3="6.38429"
                           zFract="0.28732178"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.39982"
                           xFract="0.99523934"
                           y3="2.10261"
                           yFract="0.24912441"
                           z3="6.25092"
                           zFract="0.28131953"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1159"
                           xFract="0.25069905"
                           y3="0.0069"
                           yFract="0.00081754"
                           z3="6.1867"
                           zFract="0.27842934"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.98956161"
                           y3="0.18111"
                           yFract="0.02145853"
                           z3="4.27101"
                           zFract="0.19221467"/>
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                           xFract="0.00004028"
                           y3="8.32952"
                           yFract="0.98690995"
                           z3="8.49427"
                           zFract="0.38228038"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23337085"
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                           yFract="0.25783531"
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                           zFract="0.19020297"/>
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                           xFract="0.23600474"
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                           yFract="0.25436374"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.18596"
                           xFract="0.49596682"
                           y3="2.11288"
                           yFract="0.25034123"
                           z3="6.37437"
                           zFract="0.28687534"/>
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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="0.75029858"
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                           yFract="-0.00372986"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.51714218"
                           y3="-0.0244"
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                           xFract="0.50199645"
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                           yFract="0.00656043"
                           z3="8.52033"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <atom elementType="O"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.31301"
                           xFract="0.74798697"
                           y3="6.33712"
                           yFract="0.7508436"
                           z3="10.09695"
                           zFract="0.45440819"/>
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                           x3="4.20702"
                           xFract="0.49846209"
                           y3="4.21505"
                           yFract="0.49941351"
                           z3="6.43093"
                           zFract="0.28942079"/>
                     <atom elementType="Ni"
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                           x3="6.36016"
                           xFract="0.75357346"
                           y3="0.03474"
                           yFract="0.00411611"
                           z3="4.2327"
                           zFract="0.19049055"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01599"
                           xFract="0.00189455"
                           y3="0.01987"
                           yFract="0.00235427"
                           z3="6.36765"
                           zFract="0.28657291"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00697"
                           xFract="-0.00082583"
                           y3="2.12666"
                           yFract="0.25197393"
                           z3="4.1921"
                           zFract="0.18866337"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34202"
                           xFract="0.75142417"
                           y3="4.11113"
                           yFract="0.48710071"
                           z3="8.51081"
                           zFract="0.38302475"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12564"
                           xFract="0.25185308"
                           y3="4.22597"
                           yFract="0.50070735"
                           z3="4.22951"
                           zFract="0.19034698"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07305"
                           xFract="0.24562204"
                           y3="2.09488"
                           yFract="0.24820853"
                           z3="6.3542"
                           zFract="0.2859676"/>
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                           x3="6.35231"
                           xFract="0.75264336"
                           y3="0.08543"
                           yFract="0.01012204"
                           z3="8.52165"
                           zFract="0.3835126"/>
                     <atom elementType="Mg"
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                           x3="4.20213"
                           xFract="0.4978827"
                           y3="0.01732"
                           yFract="0.00205213"
                           z3="6.38716"
                           zFract="0.28745095"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.11959"
                           xFract="0.48810308"
                           y3="6.34455"
                           yFract="0.75172393"
                           z3="8.57141"
                           zFract="0.38575203"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.19353"
                           xFract="0.49686374"
                           y3="2.09393"
                           yFract="0.24809597"
                           z3="4.2178"
                           zFract="0.18981998"/>
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                           x3="2.1289"
                           xFract="0.25223934"
                           y3="-0.02008"
                           yFract="-0.00237915"
                           z3="8.69304"
                           zFract="0.39122592"/>
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                           x3="6.2867"
                           xFract="0.74486967"
                           y3="2.1039"
                           yFract="0.24927725"
                           z3="6.38437"
                           zFract="0.28732538"/>
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                           xFract="0.00457346"
                           y3="6.35752"
                           yFract="0.75326066"
                           z3="4.19271"
                           zFract="0.18869082"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25301303"
                           y3="0.00944"
                           yFract="0.00111848"
                           z3="4.19128"
                           zFract="0.18862646"/>
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                           x3="2.12699"
                           xFract="0.25201303"
                           y3="6.38741"
                           yFract="0.75680213"
                           z3="6.36839"
                           zFract="0.28660621"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74677133"
                           y3="4.18544"
                           yFract="0.49590521"
                           z3="4.2654"
                           zFract="0.1919622"/>
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                           xFract="0.03273815"
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                           yFract="0.75188981"
                           z3="8.49184"
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                           y3="6.35924"
                           yFract="0.75346445"
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                           yFract="0.50080213"
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                     <bond atomRefs2="a36 a65" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.31301"
                           xFract="0.74798697"
                           y3="6.33713"
                           yFract="0.75084479"
                           z3="10.09697"
                           zFract="0.45440909"/>
                     <atom elementType="Ni"
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                           x3="4.2071"
                           xFract="0.49847156"
                           y3="4.21506"
                           yFract="0.49941469"
                           z3="6.43102"
                           zFract="0.28942484"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36016"
                           xFract="0.75357346"
                           y3="0.03479"
                           yFract="0.00412204"
                           z3="4.23273"
                           zFract="0.1904919"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01597"
                           xFract="0.00189218"
                           y3="0.01983"
                           yFract="0.00234953"
                           z3="6.3678"
                           zFract="0.28657966"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00715"
                           xFract="-0.00084716"
                           y3="2.12671"
                           yFract="0.25197986"
                           z3="4.19211"
                           zFract="0.18866382"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34212"
                           xFract="0.75143602"
                           y3="4.11121"
                           yFract="0.48711019"
                           z3="8.5108"
                           zFract="0.3830243"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12562"
                           xFract="0.25185071"
                           y3="4.22604"
                           yFract="0.50071564"
                           z3="4.22956"
                           zFract="0.19034923"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07309"
                           xFract="0.24562678"
                           y3="2.09495"
                           yFract="0.24821682"
                           z3="6.35432"
                           zFract="0.285973"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35236"
                           xFract="0.75264929"
                           y3="0.08537"
                           yFract="0.01011493"
                           z3="8.52158"
                           zFract="0.38350945"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20219"
                           xFract="0.49788981"
                           y3="0.01728"
                           yFract="0.00204739"
                           z3="6.38725"
                           zFract="0.287455"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.11969"
                           xFract="0.48811493"
                           y3="6.34452"
                           yFract="0.75172038"
                           z3="8.57143"
                           zFract="0.38575293"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19356"
                           xFract="0.4968673"
                           y3="2.09399"
                           yFract="0.24810308"
                           z3="4.2178"
                           zFract="0.18981998"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12888"
                           xFract="0.25223697"
                           y3="-0.02013"
                           yFract="-0.00238507"
                           z3="8.69311"
                           zFract="0.39122907"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28668"
                           xFract="0.7448673"
                           y3="2.1039"
                           yFract="0.24927725"
                           z3="6.38423"
                           zFract="0.28731908"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03862"
                           xFract="0.00457583"
                           y3="6.35754"
                           yFract="0.75326303"
                           z3="4.19272"
                           zFract="0.18869127"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13538"
                           xFract="0.25300711"
                           y3="0.00944"
                           yFract="0.00111848"
                           z3="4.19132"
                           zFract="0.18862826"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12703"
                           xFract="0.25201777"
                           y3="6.38745"
                           yFract="0.75680687"
                           z3="6.36831"
                           zFract="0.28660261"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30271"
                           xFract="0.74676659"
                           y3="4.18542"
                           yFract="0.49590284"
                           z3="4.26539"
                           zFract="0.19196175"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.27631"
                           xFract="0.03273815"
                           y3="6.34603"
                           yFract="0.75189929"
                           z3="8.49189"
                           zFract="0.38217327"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34078"
                           xFract="0.75127725"
                           y3="6.35922"
                           yFract="0.75346209"
                           z3="6.22711"
                           zFract="0.28024797"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12407"
                           xFract="0.25166706"
                           y3="4.22667"
                           yFract="0.50079028"
                           z3="8.54723"
                           zFract="0.38466382"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20128"
                           xFract="0.49778199"
                           y3="2.09108"
                           yFract="0.24775829"
                           z3="8.52167"
                           zFract="0.3835135"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18421"
                           xFract="0.49575948"
                           y3="6.34369"
                           yFract="0.75162204"
                           z3="4.23721"
                           zFract="0.19069352"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00564"
                           xFract="0.00066825"
                           y3="2.08298"
                           yFract="0.24679858"
                           z3="8.58539"
                           zFract="0.38638119"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00837"
                           xFract="0.00099171"
                           y3="4.23868"
                           yFract="0.50221327"
                           z3="6.38452"
                           zFract="0.28733213"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.39967"
                           xFract="0.99522156"
                           y3="2.10253"
                           yFract="0.24911493"
                           z3="6.25092"
                           zFract="0.28131953"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.11589"
                           xFract="0.25069787"
                           y3="0.00705"
                           yFract="0.00083531"
                           z3="6.18678"
                           zFract="0.27843294"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.35172"
                           xFract="0.98954028"
                           y3="0.18103"
                           yFract="0.02144905"
                           z3="4.27102"
                           zFract="0.19221512"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00021"
                           xFract="0.00002488"
                           y3="8.32956"
                           yFract="0.98691469"
                           z3="8.49453"
                           zFract="0.38229208"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.23337204"
                           y3="2.17592"
                           yFract="0.25781043"
                           z3="4.22639"
                           zFract="0.19020657"/>
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                           x3="1.99192"
                           xFract="0.23600948"
                           y3="2.14733"
                           yFract="0.25442299"
                           z3="8.49485"
                           zFract="0.38230648"/>
                     <atom elementType="O"
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                           x3="4.2200"
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                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.99">
                  <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="H"
                           id="a1"
                           x3="6.31302"
                           xFract="0.74798815"
                           y3="6.3372"
                           yFract="0.75085308"
                           z3="10.09711"
                           zFract="0.45441539"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20761"
                           xFract="0.49853199"
                           y3="4.21518"
                           yFract="0.49942891"
                           z3="6.43155"
                           zFract="0.28944869"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36018"
                           xFract="0.75357583"
                           y3="0.03509"
                           yFract="0.00415758"
                           z3="4.23286"
                           zFract="0.19049775"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01582"
                           xFract="0.00187441"
                           y3="0.01959"
                           yFract="0.00232109"
                           z3="6.36869"
                           zFract="0.28661971"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00823"
                           xFract="-0.00097512"
                           y3="2.12702"
                           yFract="0.25201659"
                           z3="4.19219"
                           zFract="0.18866742"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34268"
                           xFract="0.75150237"
                           y3="4.11166"
                           yFract="0.48716351"
                           z3="8.51075"
                           zFract="0.38302205"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12555"
                           xFract="0.25184242"
                           y3="4.22641"
                           yFract="0.50075948"
                           z3="4.22986"
                           zFract="0.19036274"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07328"
                           xFract="0.24564929"
                           y3="2.0954"
                           yFract="0.24827014"
                           z3="6.35505"
                           zFract="0.28600585"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35268"
                           xFract="0.7526872"
                           y3="0.08502"
                           yFract="0.01007346"
                           z3="8.52118"
                           zFract="0.38349145"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20255"
                           xFract="0.49793246"
                           y3="0.01705"
                           yFract="0.00202014"
                           z3="6.38779"
                           zFract="0.2874793"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.12029"
                           xFract="0.48818602"
                           y3="6.34434"
                           yFract="0.75169905"
                           z3="8.57156"
                           zFract="0.38575878"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19378"
                           xFract="0.49689336"
                           y3="2.09436"
                           yFract="0.24814692"
                           z3="4.21779"
                           zFract="0.18981953"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12873"
                           xFract="0.25221919"
                           y3="-0.02041"
                           yFract="-0.00241825"
                           z3="8.69349"
                           zFract="0.39124617"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28654"
                           xFract="0.74485071"
                           y3="2.10389"
                           yFract="0.24927607"
                           z3="6.38337"
                           zFract="0.28728038"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03877"
                           xFract="0.0045936"
                           y3="6.35766"
                           yFract="0.75327725"
                           z3="4.19282"
                           zFract="0.18869577"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1351"
                           xFract="0.25297393"
                           y3="0.00946"
                           yFract="0.00112085"
                           z3="4.19161"
                           zFract="0.18864131"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12728"
                           xFract="0.25204739"
                           y3="6.38774"
                           yFract="0.75684123"
                           z3="6.36787"
                           zFract="0.28658281"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30245"
                           xFract="0.74673578"
                           y3="4.18533"
                           yFract="0.49589218"
                           z3="4.26537"
                           zFract="0.19196085"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.27629"
                           xFract="0.03273578"
                           y3="6.34654"
                           yFract="0.75195972"
                           z3="8.49216"
                           zFract="0.38218542"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34084"
                           xFract="0.75128436"
                           y3="6.3591"
                           yFract="0.75344787"
                           z3="6.22696"
                           zFract="0.28024122"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1240"
                           xFract="0.25165877"
                           y3="4.22604"
                           yFract="0.50071564"
                           z3="8.54823"
                           zFract="0.38470882"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20083"
                           xFract="0.49772867"
                           y3="2.09096"
                           yFract="0.24774408"
                           z3="8.52262"
                           zFract="0.38355626"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18384"
                           xFract="0.49571564"
                           y3="6.3436"
                           yFract="0.75161137"
                           z3="4.23723"
                           zFract="0.19069442"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00569"
                           xFract="0.00067417"
                           y3="2.08296"
                           yFract="0.24679621"
                           z3="8.58543"
                           zFract="0.38638299"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00833"
                           xFract="0.00098697"
                           y3="4.23906"
                           yFract="0.50225829"
                           z3="6.38531"
                           zFract="0.28736769"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.39915"
                           xFract="0.99515995"
                           y3="2.10226"
                           yFract="0.24908294"
                           z3="6.25093"
                           zFract="0.28131998"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11586"
                           xFract="0.25069431"
                           y3="0.00756"
                           yFract="0.00089573"
                           z3="6.18705"
                           zFract="0.27844509"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.35108"
                           xFract="0.98946445"
                           y3="0.18074"
                           yFract="0.02141469"
                           z3="4.27103"
                           zFract="0.19221557"/>
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                           id="a48"
                           x3="-0.00022"
                           xFract="-0.00002607"
                           y3="8.32969"
                           yFract="0.98693009"
                           z3="8.49543"
                           zFract="0.38233258"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23337678"
                           y3="2.1752"
                           yFract="0.25772512"
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                           xFract="0.23602844"
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                           yFract="0.25462204"
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                           zFract="0.38228938"/>
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                           xFract="0.5000"
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                           zFract="0.28689514"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.100">
                  <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>
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                  <atomArray>
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                           x3="6.31302"
                           xFract="0.74798815"
                           y3="6.33717"
                           yFract="0.75084953"
                           z3="10.09705"
                           zFract="0.45441269"/>
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                           x3="4.2074"
                           xFract="0.49850711"
                           y3="4.21513"
                           yFract="0.49942299"
                           z3="6.43133"
                           zFract="0.28943879"/>
                     <atom elementType="Ni"
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                           x3="6.36018"
                           xFract="0.75357583"
                           y3="0.03496"
                           yFract="0.00414218"
                           z3="4.23281"
                           zFract="0.1904955"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01588"
                           xFract="0.00188152"
                           y3="0.01969"
                           yFract="0.00233294"
                           z3="6.36832"
                           zFract="0.28660306"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00778"
                           xFract="-0.0009218"
                           y3="2.12689"
                           yFract="0.25200118"
                           z3="4.19216"
                           zFract="0.18866607"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34244"
                           xFract="0.75147393"
                           y3="4.11147"
                           yFract="0.487141"
                           z3="8.51077"
                           zFract="0.38302295"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12558"
                           xFract="0.25184597"
                           y3="4.22625"
                           yFract="0.50074052"
                           z3="4.22973"
                           zFract="0.19035689"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0732"
                           xFract="0.24563981"
                           y3="2.09521"
                           yFract="0.24824763"
                           z3="6.35474"
                           zFract="0.2859919"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35255"
                           xFract="0.7526718"
                           y3="0.08517"
                           yFract="0.01009123"
                           z3="8.52135"
                           zFract="0.3834991"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2024"
                           xFract="0.49791469"
                           y3="0.01715"
                           yFract="0.00203199"
                           z3="6.38757"
                           zFract="0.2874694"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.12004"
                           xFract="0.4881564"
                           y3="6.34442"
                           yFract="0.75170853"
                           z3="8.57151"
                           zFract="0.38575653"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19369"
                           xFract="0.4968827"
                           y3="2.09421"
                           yFract="0.24812915"
                           z3="4.21779"
                           zFract="0.18981953"/>
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                           id="a23"
                           x3="2.12879"
                           xFract="0.2522263"
                           y3="-0.02029"
                           yFract="-0.00240403"
                           z3="8.69333"
                           zFract="0.39123897"/>
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                           id="a24"
                           x3="6.2866"
                           xFract="0.74485782"
                           y3="2.10389"
                           yFract="0.24927607"
                           z3="6.38373"
                           zFract="0.28729658"/>
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                           x3="0.03871"
                           xFract="0.00458649"
                           y3="6.35761"
                           yFract="0.75327133"
                           z3="4.19278"
                           zFract="0.18869397"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13522"
                           xFract="0.25298815"
                           y3="0.00945"
                           yFract="0.00111967"
                           z3="4.19149"
                           zFract="0.18863591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12717"
                           xFract="0.25203436"
                           y3="6.38762"
                           yFract="0.75682701"
                           z3="6.36806"
                           zFract="0.28659136"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="6.30256"
                           xFract="0.74674882"
                           y3="4.18537"
                           yFract="0.49589692"
                           z3="4.26538"
                           zFract="0.1919613"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.2763"
                           xFract="0.03273697"
                           y3="6.34633"
                           yFract="0.75193483"
                           z3="8.49204"
                           zFract="0.38218002"/>
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                           id="a35"
                           x3="6.34082"
                           xFract="0.75128199"
                           y3="6.35915"
                           yFract="0.75345379"
                           z3="6.22702"
                           zFract="0.28024392"/>
                     <atom elementType="Zn"
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                           x3="2.12403"
                           xFract="0.25166232"
                           y3="4.2263"
                           yFract="0.50074645"
                           z3="8.54782"
                           zFract="0.38469037"/>
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                           x3="4.20102"
                           xFract="0.49775118"
                           y3="2.09101"
                           yFract="0.24775"
                           z3="8.52222"
                           zFract="0.38353825"/>
                     <atom elementType="Zn"
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                           x3="4.18399"
                           xFract="0.49573341"
                           y3="6.34364"
                           yFract="0.75161611"
                           z3="4.23723"
                           zFract="0.19069442"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0006718"
                           y3="2.08297"
                           yFract="0.24679739"
                           z3="8.58541"
                           zFract="0.38638209"/>
                     <atom elementType="Zn"
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                           x3="0.00835"
                           xFract="0.00098934"
                           y3="4.2389"
                           yFract="0.50223934"
                           z3="6.38498"
                           zFract="0.28735284"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.39937"
                           xFract="0.99518602"
                           y3="2.10237"
                           yFract="0.24909597"
                           z3="6.25093"
                           zFract="0.28131998"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a20 a81" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a53" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.102">
                  <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="H"
                           id="a1"
                           x3="6.31358"
                           xFract="0.7480545"
                           y3="6.33713"
                           yFract="0.75084479"
                           z3="10.09983"
                           zFract="0.4545378"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20763"
                           xFract="0.49853436"
                           y3="4.21516"
                           yFract="0.49942654"
                           z3="6.4318"
                           zFract="0.28945995"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36003"
                           xFract="0.75355806"
                           y3="0.03495"
                           yFract="0.004141"
                           z3="4.23292"
                           zFract="0.19050045"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01586"
                           xFract="0.00187915"
                           y3="0.0197"
                           yFract="0.00233412"
                           z3="6.36894"
                           zFract="0.28663096"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00754"
                           xFract="-0.00089336"
                           y3="2.12673"
                           yFract="0.25198223"
                           z3="4.19222"
                           zFract="0.18866877"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34267"
                           xFract="0.75150118"
                           y3="4.11149"
                           yFract="0.48714336"
                           z3="8.51078"
                           zFract="0.3830234"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12559"
                           xFract="0.25184716"
                           y3="4.22628"
                           yFract="0.50074408"
                           z3="4.23007"
                           zFract="0.19037219"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07331"
                           xFract="0.24565284"
                           y3="2.09567"
                           yFract="0.24830213"
                           z3="6.35509"
                           zFract="0.28600765"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35294"
                           xFract="0.75271801"
                           y3="0.08509"
                           yFract="0.01008175"
                           z3="8.52113"
                           zFract="0.3834892"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20268"
                           xFract="0.49794787"
                           y3="0.01696"
                           yFract="0.00200948"
                           z3="6.38773"
                           zFract="0.2874766"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.1204"
                           xFract="0.48819905"
                           y3="6.34402"
                           yFract="0.75166114"
                           z3="8.57166"
                           zFract="0.38576328"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19376"
                           xFract="0.496891"
                           y3="2.09446"
                           yFract="0.24815877"
                           z3="4.21786"
                           zFract="0.18982268"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12865"
                           xFract="0.25220972"
                           y3="-0.02053"
                           yFract="-0.00243246"
                           z3="8.69333"
                           zFract="0.39123897"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.28649"
                           xFract="0.74484479"
                           y3="2.10391"
                           yFract="0.24927844"
                           z3="6.38325"
                           zFract="0.28727498"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.03874"
                           xFract="0.00459005"
                           y3="6.35772"
                           yFract="0.75328436"
                           z3="4.19291"
                           zFract="0.18869982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13501"
                           xFract="0.25296327"
                           y3="0.0095"
                           yFract="0.00112559"
                           z3="4.19164"
                           zFract="0.18864266"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12746"
                           xFract="0.25206872"
                           y3="6.38778"
                           yFract="0.75684597"
                           z3="6.36778"
                           zFract="0.28657876"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.30231"
                           xFract="0.74671919"
                           y3="4.1853"
                           yFract="0.49588863"
                           z3="4.26538"
                           zFract="0.1919613"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.27645"
                           xFract="0.03275474"
                           y3="6.34656"
                           yFract="0.75196209"
                           z3="8.49231"
                           zFract="0.38219217"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34088"
                           xFract="0.7512891"
                           y3="6.35917"
                           yFract="0.75345616"
                           z3="6.2267"
                           zFract="0.28022952"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12415"
                           xFract="0.25167654"
                           y3="4.22607"
                           yFract="0.50071919"
                           z3="8.54843"
                           zFract="0.38471782"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20075"
                           xFract="0.49771919"
                           y3="2.09108"
                           yFract="0.24775829"
                           z3="8.52288"
                           zFract="0.38356796"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.1838"
                           xFract="0.4957109"
                           y3="6.34365"
                           yFract="0.7516173"
                           z3="4.23725"
                           zFract="0.19069532"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00556"
                           xFract="0.00065877"
                           y3="2.08292"
                           yFract="0.24679147"
                           z3="8.58544"
                           zFract="0.38638344"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00842"
                           xFract="0.00099763"
                           y3="4.23917"
                           yFract="0.50227133"
                           z3="6.3855"
                           zFract="0.28737624"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.39901"
                           xFract="0.99514336"
                           y3="2.10221"
                           yFract="0.24907701"
                           z3="6.25089"
                           zFract="0.28131818"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11589"
                           xFract="0.25069787"
                           y3="0.00765"
                           yFract="0.0009064"
                           z3="6.18724"
                           zFract="0.27845365"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.35101"
                           xFract="0.98945616"
                           y3="0.18076"
                           yFract="0.02141706"
                           z3="4.27106"
                           zFract="0.19221692"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00008"
                           xFract="-0.00000948"
                           y3="8.32976"
                           yFract="0.98693839"
                           z3="8.49563"
                           zFract="0.38234158"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23335071"
                           y3="2.17529"
                           yFract="0.25773578"
                           z3="4.2267"
                           zFract="0.19022052"/>
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                           xFract="0.23602133"
                           y3="2.14909"
                           yFract="0.25463152"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.25038981"
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00660545"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.76620735"
                           y3="2.06966"
                           yFract="0.24522038"
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                           xFract="0.76703791"
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                           yFract="0.24812559"
                           z3="8.84312"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.99717299"
                           y3="6.3779"
                           yFract="0.75567536"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11831"
                           xFract="0.2509846"
                           y3="4.23327"
                           yFract="0.50157227"
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                           zFract="0.28607831"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.0019455"
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                           xFract="-0.00740758"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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>
               <molecule id="calculation.position.103">
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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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                           xFract="0.74802251"
                           y3="6.33715"
                           yFract="0.75084716"
                           z3="10.09848"
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                           xFract="0.49851659"
                           y3="4.21514"
                           yFract="0.49942417"
                           z3="6.43154"
                           zFract="0.28944824"/>
                     <atom elementType="Ni"
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                           xFract="0.75356635"
                           y3="0.03494"
                           yFract="0.00413981"
                           z3="4.23286"
                           zFract="0.19049775"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.01588"
                           xFract="0.00188152"
                           y3="0.01971"
                           yFract="0.00233531"
                           z3="6.36858"
                           zFract="0.28661476"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00758"
                           xFract="-0.0008981"
                           y3="2.12679"
                           yFract="0.25198934"
                           z3="4.19218"
                           zFract="0.18866697"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34253"
                           xFract="0.7514846"
                           y3="4.11145"
                           yFract="0.48713863"
                           z3="8.51078"
                           zFract="0.3830234"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12559"
                           xFract="0.25184716"
                           y3="4.22624"
                           yFract="0.50073934"
                           z3="4.22989"
                           zFract="0.19036409"/>
                     <atom elementType="Mg"
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                           x3="2.07325"
                           xFract="0.24564573"
                           y3="2.09542"
                           yFract="0.24827251"
                           z3="6.35487"
                           zFract="0.28599775"/>
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                           x3="6.35273"
                           xFract="0.75269313"
                           y3="0.08515"
                           yFract="0.01008886"
                           z3="8.52126"
                           zFract="0.38349505"/>
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                           x3="4.20252"
                           xFract="0.49792891"
                           y3="0.01707"
                           yFract="0.00202251"
                           z3="6.38762"
                           zFract="0.28747165"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.48817417"
                           y3="6.34423"
                           yFract="0.75168602"
                           z3="8.57158"
                           zFract="0.38575968"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49688507"
                           y3="2.09432"
                           yFract="0.24814218"
                           z3="4.21783"
                           zFract="0.18982133"/>
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                           xFract="0.25221919"
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                           yFract="-0.00241706"
                           z3="8.6933"
                           zFract="0.39123762"/>
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                           xFract="0.7448519"
                           y3="2.1039"
                           yFract="0.24927725"
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                           y3="6.35766"
                           yFract="0.75327725"
                           z3="4.19284"
                           zFract="0.18869667"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.25297749"
                           y3="0.00948"
                           yFract="0.00112322"
                           z3="4.19155"
                           zFract="0.18863861"/>
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                           x3="2.1273"
                           xFract="0.25204976"
                           y3="6.38768"
                           yFract="0.75683412"
                           z3="6.36794"
                           zFract="0.28658596"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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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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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74673578"
                           y3="4.18534"
                           yFract="0.49589336"
                           z3="4.26538"
                           zFract="0.1919613"/>
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                           xFract="0.03274645"
                           y3="6.34641"
                           yFract="0.75194431"
                           z3="8.49217"
                           zFract="0.38218587"/>
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                           xFract="0.75128555"
                           y3="6.35917"
                           yFract="0.75345616"
                           z3="6.22686"
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                           xFract="0.25167062"
                           y3="4.22622"
                           yFract="0.50073697"
                           z3="8.54807"
                           zFract="0.38470162"/>
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.515 1.242 1.416 1.212 1.303 -1.309 1.428 0.102 1.500 1.415 0.000 -0.000 -0.001 0.001 0.002 -0.001 0.001 0.001 -0.000 0.001 0.010 0.282 -0.336 -0.382 0.083 -0.455 -0.364 -0.233 -0.366 -0.053 -0.003 0.010 -0.001 -0.012 0.004 0.000 -0.008 0.015 -0.000 0.012 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>
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.215</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.246</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">8.032</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">9.493</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.80695616</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.79459149</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.80077382</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6637</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1748560E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
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                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atom elementType="Ni"
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                  <atom elementType="Ni"
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                        y3="4.2200"
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                        y3="0.01971"
                        yFract="0.00233531"
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                  <atom elementType="Ni"
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                        x3="-0.00758"
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                        yFract="0.25198934"
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                        y3="4.11145"
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                        z3="8.51078"
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                        z3="4.22989"
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                        x3="2.07325"
                        xFract="0.24564573"
                        y3="2.09542"
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         </module>
      </module>
   </module>
</module>
