<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
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        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">
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         <module dictRef="cc:environment" id="environment">
            <parameterList>
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               </parameter>
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         <module dictRef="cc:initialization" id="initialization">
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                  <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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                  <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>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a35 a56" order="S"/>
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                  <bond atomRefs2="a40 a50" order="S"/>
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                  <bond atomRefs2="a41 a63" order="S"/>
                  <bond atomRefs2="a41 a81" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           xFract="0.00481043"
                           y3="4.26351"
                           yFract="0.50515521"
                           z3="9.59942"
                           zFract="0.4320171"/>
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                           id="a2"
                           x3="4.20233"
                           xFract="0.4979064"
                           y3="6.32995"
                           yFract="0.74999408"
                           z3="8.50074"
                           zFract="0.38257156"/>
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                           id="a3"
                           x3="2.14826"
                           xFract="0.25453318"
                           y3="0.00324"
                           yFract="0.00038389"
                           z3="8.45856"
                           zFract="0.38067327"/>
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                           id="a4"
                           x3="4.22369"
                           xFract="0.5004372"
                           y3="4.22884"
                           yFract="0.50104739"
                           z3="6.34259"
                           zFract="0.28544509"/>
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                           id="a5"
                           x3="4.23069"
                           xFract="0.50126659"
                           y3="2.10964"
                           yFract="0.24995735"
                           z3="4.19432"
                           zFract="0.18876328"/>
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                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a8"
                           x3="6.33434"
                           xFract="0.75051422"
                           y3="0.01702"
                           yFract="0.00201659"
                           z3="4.23331"
                           zFract="0.190518"/>
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                           id="a9"
                           x3="4.20519"
                           xFract="0.49824526"
                           y3="8.40261"
                           yFract="0.99556991"
                           z3="6.3558"
                           zFract="0.2860396"/>
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                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a12"
                           x3="0.01941"
                           xFract="0.00229976"
                           y3="2.11051"
                           yFract="0.25006043"
                           z3="8.48116"
                           zFract="0.38169037"/>
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                           id="a13"
                           x3="2.16213"
                           xFract="0.25617654"
                           y3="4.22987"
                           yFract="0.50116943"
                           z3="8.39578"
                           zFract="0.37784788"/>
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                           id="a14"
                           x3="2.11195"
                           xFract="0.25023104"
                           y3="4.22554"
                           yFract="0.5006564"
                           z3="4.26572"
                           zFract="0.1919766"/>
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                           id="a15"
                           x3="6.26608"
                           xFract="0.74242654"
                           y3="6.33265"
                           yFract="0.75031398"
                           z3="6.31107"
                           zFract="0.28402655"/>
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                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a17"
                           x3="8.42953"
                           xFract="0.99875948"
                           y3="6.34436"
                           yFract="0.75170142"
                           z3="4.24591"
                           zFract="0.19108506"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="6.27793"
                           xFract="0.74383057"
                           y3="2.10856"
                           yFract="0.24982938"
                           z3="6.34536"
                           zFract="0.28556976"/>
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                           id="a22"
                           x3="8.41463"
                           xFract="0.99699408"
                           y3="4.23164"
                           yFract="0.50137915"
                           z3="6.37047"
                           zFract="0.28669982"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1180"
                           xFract="0.25094787"
                           y3="8.43725"
                           yFract="0.99967417"
                           z3="4.21659"
                           zFract="0.18976553"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13234"
                           xFract="0.25264692"
                           y3="6.3385"
                           yFract="0.75100711"
                           z3="6.36794"
                           zFract="0.28658596"/>
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                           id="a26"
                           x3="4.20362"
                           xFract="0.49805924"
                           y3="2.09969"
                           yFract="0.24877844"
                           z3="8.60849"
                           zFract="0.38742079"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23133"
                           xFract="0.50134242"
                           y3="6.31618"
                           yFract="0.74836256"
                           z3="4.16417"
                           zFract="0.18740639"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.33516"
                           xFract="0.75061137"
                           y3="4.22948"
                           yFract="0.50112322"
                           z3="4.2034"
                           zFract="0.18917192"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1515"
                           xFract="0.25491706"
                           y3="2.09898"
                           yFract="0.24869431"
                           z3="6.37788"
                           zFract="0.2870333"/>
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                           id="a33"
                           x3="6.30623"
                           xFract="0.74718365"
                           y3="4.22023"
                           yFract="0.50002725"
                           z3="8.48445"
                           zFract="0.38183843"/>
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                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a37"
                           x3="6.26837"
                           xFract="0.74269787"
                           y3="0.0061"
                           yFract="0.00072275"
                           z3="8.49576"
                           zFract="0.38234743"/>
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                           id="a38"
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                           xFract="0.99947275"
                           y3="8.41981"
                           yFract="0.99760782"
                           z3="6.39723"
                           zFract="0.28790414"/>
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                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a40"
                           x3="0.00652"
                           xFract="0.00077251"
                           y3="2.11569"
                           yFract="0.25067417"
                           z3="4.26008"
                           zFract="0.19172277"/>
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                           id="a41"
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                           xFract="0.99667654"
                           y3="6.32682"
                           yFract="0.74962322"
                           z3="8.45118"
                           zFract="0.38034113"/>
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                           id="a42"
                           x3="0.0000"
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                     <bond atomRefs2="a21 a60" order="S"/>
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                     <bond atomRefs2="a21 a53" order="S"/>
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                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
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                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
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                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
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                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a81" 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="0.03892"
                           xFract="0.00461137"
                           y3="4.26521"
                           yFract="0.50535664"
                           z3="9.61563"
                           zFract="0.43274662"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20076"
                           xFract="0.49772038"
                           y3="6.32619"
                           yFract="0.74954858"
                           z3="8.5041"
                           zFract="0.38272277"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.14899"
                           xFract="0.25461967"
                           y3="-0.00138"
                           yFract="-0.00016351"
                           z3="8.45692"
                           zFract="0.38059946"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2235"
                           xFract="0.50041469"
                           y3="4.22847"
                           yFract="0.50100355"
                           z3="6.33663"
                           zFract="0.28517687"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2300"
                           xFract="0.50118483"
                           y3="2.10687"
                           yFract="0.24962915"
                           z3="4.1940"
                           zFract="0.18874887"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33471"
                           xFract="0.75055806"
                           y3="0.01563"
                           yFract="0.0018519"
                           z3="4.2326"
                           zFract="0.19048605"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20587"
                           xFract="0.49832583"
                           y3="8.40404"
                           yFract="0.99573934"
                           z3="6.34406"
                           zFract="0.28551125"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02084"
                           xFract="0.00246919"
                           y3="2.03468"
                           yFract="0.24107583"
                           z3="8.44633"
                           zFract="0.38012286"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.23667"
                           xFract="0.26500829"
                           y3="4.23205"
                           yFract="0.50142773"
                           z3="8.36024"
                           zFract="0.37624842"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10501"
                           xFract="0.24940877"
                           y3="4.2273"
                           yFract="0.50086493"
                           z3="4.2661"
                           zFract="0.1919937"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26346"
                           xFract="0.74211611"
                           y3="6.33392"
                           yFract="0.75046445"
                           z3="6.30181"
                           zFract="0.28360981"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.43392"
                           xFract="0.99927962"
                           y3="6.33919"
                           yFract="0.75108886"
                           z3="4.24304"
                           zFract="0.1909559"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27387"
                           xFract="0.74334953"
                           y3="2.10788"
                           yFract="0.24974882"
                           z3="6.33468"
                           zFract="0.28508911"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.41074"
                           xFract="0.99653318"
                           y3="4.22992"
                           yFract="0.50117536"
                           z3="6.31358"
                           zFract="0.28413951"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11838"
                           xFract="0.25099289"
                           y3="8.43597"
                           yFract="0.99952251"
                           z3="4.21301"
                           zFract="0.18960441"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13114"
                           xFract="0.25250474"
                           y3="6.33689"
                           yFract="0.75081635"
                           z3="6.36866"
                           zFract="0.28661836"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20226"
                           xFract="0.4978981"
                           y3="2.09807"
                           yFract="0.24858649"
                           z3="8.6079"
                           zFract="0.38739424"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23293"
                           xFract="0.50153199"
                           y3="6.31891"
                           yFract="0.74868602"
                           z3="4.16065"
                           zFract="0.18724797"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3371"
                           xFract="0.75084123"
                           y3="4.23012"
                           yFract="0.50119905"
                           z3="4.20542"
                           zFract="0.18926283"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15711"
                           xFract="0.25558175"
                           y3="2.09627"
                           yFract="0.24837322"
                           z3="6.36743"
                           zFract="0.28656301"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.22199"
                           xFract="0.73720261"
                           y3="4.21979"
                           yFract="0.49997512"
                           z3="8.44981"
                           zFract="0.38027948"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.26435"
                           xFract="0.74222156"
                           y3="0.00441"
                           yFract="0.00052251"
                           z3="8.48916"
                           zFract="0.38205041"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="8.43876"
                           xFract="0.99985308"
                           y3="8.41847"
                           yFract="0.99744905"
                           z3="6.38988"
                           zFract="0.28757336"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00713"
                           xFract="0.00084479"
                           y3="2.1212"
                           yFract="0.25132701"
                           z3="4.2566"
                           zFract="0.19156616"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.41379"
                           xFract="0.99689455"
                           y3="6.41792"
                           yFract="0.76041706"
                           z3="8.4113"
                           zFract="0.37854635"/>
                     <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="8.39016"
                           xFract="0.99409479"
                           y3="2.17264"
                           yFract="0.2574218"
                           z3="6.45878"
                           zFract="0.29067417"/>
                     <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="2.13915"
                           xFract="0.25345379"
                           y3="0.04008"
                           yFract="0.00474882"
                           z3="6.3631"
                           zFract="0.28636814"/>
                     <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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                           x3="8.28596"
                           xFract="0.98174882"
                           y3="8.42358"
                           yFract="0.9980545"
                           z3="4.3204"
                           zFract="0.19443744"/>
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                           xFract="0.0007346"
                           y3="8.40205"
                           yFract="0.99550355"
                           z3="8.54532"
                           zFract="0.38457786"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24813507"
                           y3="2.09693"
                           yFract="0.24845142"
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                           yFract="0.25427251"
                           z3="8.5686"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.13154"
                           yFract="0.25255213"
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                           zFract="0.27755626"/>
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                           xFract="0.7500"
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                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.00811"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.52031991"
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                           yFract="0.01952844"
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                           xFract="0.49616706"
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                           yFract="0.97870972"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75363389"
                           y3="1.97693"
                           yFract="0.23423341"
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                           xFract="0.74695261"
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                           yFract="0.25273223"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.98339692"
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                           yFract="0.74308649"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           x3="2.24081"
                           xFract="0.26549882"
                           y3="4.19016"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <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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                           z3="9.69867"
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                           y3="-0.00219"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           y3="1.99523"
                           yFract="0.23640166"
                           z3="8.42935"
                           zFract="0.37935869"/>
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                           yFract="0.7504763"
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                           y3="6.33761"
                           yFract="0.75090166"
                           z3="4.24118"
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                           xFract="0.7500"
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                           yFract="0.5000"
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                           y3="4.2200"
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                           yFract="0.0000"
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                           y3="6.32041"
                           yFract="0.74886374"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="4.23067"
                           yFract="0.50126422"
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                           zFract="0.18936184"/>
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                           xFract="0.25593483"
                           y3="2.0949"
                           yFract="0.2482109"
                           z3="6.36223"
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                           y3="4.21779"
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                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
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                     <bond atomRefs2="a41 a81" 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="0.03552"
                           xFract="0.00420853"
                           y3="4.26832"
                           yFract="0.50572512"
                           z3="9.69468"
                           zFract="0.43630423"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20045"
                           xFract="0.49768365"
                           y3="6.33169"
                           yFract="0.75020024"
                           z3="8.50601"
                           zFract="0.38280873"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.15518"
                           xFract="0.25535308"
                           y3="-0.00063"
                           yFract="-0.00007464"
                           z3="8.45833"
                           zFract="0.38066292"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22296"
                           xFract="0.50035071"
                           y3="4.22918"
                           yFract="0.50108768"
                           z3="6.32667"
                           zFract="0.28472862"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22917"
                           xFract="0.50108649"
                           y3="2.10675"
                           yFract="0.24961493"
                           z3="4.19588"
                           zFract="0.18883348"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33541"
                           xFract="0.750641"
                           y3="0.01567"
                           yFract="0.00185664"
                           z3="4.23229"
                           zFract="0.1904721"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2061"
                           xFract="0.49835308"
                           y3="8.40486"
                           yFract="0.99583649"
                           z3="6.33663"
                           zFract="0.28517687"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02386"
                           xFract="0.00282701"
                           y3="1.99867"
                           yFract="0.23680924"
                           z3="8.43285"
                           zFract="0.3795162"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.26299"
                           xFract="0.26812678"
                           y3="4.22967"
                           yFract="0.50114573"
                           z3="8.34444"
                           zFract="0.37553735"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10503"
                           xFract="0.24941114"
                           y3="4.22866"
                           yFract="0.50102607"
                           z3="4.26821"
                           zFract="0.19208866"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26103"
                           xFract="0.7418282"
                           y3="6.33346"
                           yFract="0.75040995"
                           z3="6.29799"
                           zFract="0.28343789"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.43647"
                           xFract="0.99958175"
                           y3="6.33879"
                           yFract="0.75104147"
                           z3="4.24094"
                           zFract="0.19086139"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27289"
                           xFract="0.74323341"
                           y3="2.10882"
                           yFract="0.24986019"
                           z3="6.33119"
                           zFract="0.28493204"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.40594"
                           xFract="0.99596445"
                           y3="4.22729"
                           yFract="0.50086374"
                           z3="6.28407"
                           zFract="0.28281143"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1181"
                           xFract="0.25095972"
                           y3="8.43586"
                           yFract="0.99950948"
                           z3="4.21043"
                           zFract="0.1894883"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13116"
                           xFract="0.25250711"
                           y3="6.33475"
                           yFract="0.7505628"
                           z3="6.37042"
                           zFract="0.28669757"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19923"
                           xFract="0.4975391"
                           y3="2.09204"
                           yFract="0.24787204"
                           z3="8.60817"
                           zFract="0.38740639"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23272"
                           xFract="0.50150711"
                           y3="6.32044"
                           yFract="0.7488673"
                           z3="4.16092"
                           zFract="0.18726013"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.33597"
                           xFract="0.75070735"
                           y3="4.23091"
                           yFract="0.50129265"
                           z3="4.20877"
                           zFract="0.18941359"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15986"
                           xFract="0.25590758"
                           y3="2.09515"
                           yFract="0.24824052"
                           z3="6.36315"
                           zFract="0.28637039"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.18399"
                           xFract="0.73270024"
                           y3="4.21562"
                           yFract="0.49948104"
                           z3="8.42831"
                           zFract="0.37931188"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.25544"
                           xFract="0.74116588"
                           y3="0.00541"
                           yFract="0.000641"
                           z3="8.48499"
                           zFract="0.38186274"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00171"
                           xFract="0.00020261"
                           y3="8.4205"
                           yFract="0.99768957"
                           z3="6.37687"
                           zFract="0.28698785"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00725"
                           xFract="0.000859"
                           y3="2.1223"
                           yFract="0.25145735"
                           z3="4.25448"
                           zFract="0.19147075"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.41696"
                           xFract="0.99727014"
                           y3="6.45175"
                           yFract="0.76442536"
                           z3="8.3896"
                           zFract="0.37756976"/>
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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="8.38808"
                           xFract="0.99384834"
                           y3="2.17563"
                           yFract="0.25777607"
                           z3="6.46199"
                           zFract="0.29081863"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13228"
                           xFract="0.25263981"
                           y3="0.04134"
                           yFract="0.0048981"
                           z3="6.36546"
                           zFract="0.28647435"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.98200118"
                           y3="8.4233"
                           yFract="0.99802133"
                           z3="4.32059"
                           zFract="0.19444599"/>
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                           xFract="0.00024171"
                           y3="8.41475"
                           yFract="0.99700829"
                           z3="8.55501"
                           zFract="0.38501395"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24820261"
                           y3="2.10026"
                           yFract="0.24884597"
                           z3="4.19655"
                           zFract="0.18886364"/>
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                           y3="2.15592"
                           yFract="0.25544076"
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                           zFract="0.38604905"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="4.23754"
                           xFract="0.5020782"
                           y3="2.12793"
                           yFract="0.25212441"
                           z3="6.17646"
                           zFract="0.2779685"/>
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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="0.74460782"
                           y3="0.00862"
                           yFract="0.00102133"
                           z3="6.37503"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.52017654"
                           y3="0.16314"
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a81" 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="0.03174"
                           xFract="0.00376066"
                           y3="4.27155"
                           yFract="0.50610782"
                           z3="9.76357"
                           zFract="0.43940459"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20079"
                           xFract="0.49772393"
                           y3="6.34995"
                           yFract="0.75236374"
                           z3="8.50813"
                           zFract="0.38290414"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.17179"
                           xFract="0.25732109"
                           y3="0.00551"
                           yFract="0.00065284"
                           z3="8.46359"
                           zFract="0.38089964"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22151"
                           xFract="0.50017891"
                           y3="4.23157"
                           yFract="0.50137085"
                           z3="6.30423"
                           zFract="0.28371872"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22754"
                           xFract="0.50089336"
                           y3="2.10886"
                           yFract="0.24986493"
                           z3="4.20171"
                           zFract="0.18909586"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33695"
                           xFract="0.75082346"
                           y3="0.01713"
                           yFract="0.00202962"
                           z3="4.23231"
                           zFract="0.190473"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2059"
                           xFract="0.49832938"
                           y3="8.40574"
                           yFract="0.99594076"
                           z3="6.32706"
                           zFract="0.28474617"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03093"
                           xFract="0.00366469"
                           y3="1.97284"
                           yFract="0.23374882"
                           z3="8.43082"
                           zFract="0.37942484"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.26184"
                           xFract="0.26799052"
                           y3="4.22064"
                           yFract="0.50007583"
                           z3="8.33623"
                           zFract="0.37516787"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11157"
                           xFract="0.25018602"
                           y3="4.23086"
                           yFract="0.50128673"
                           z3="4.27333"
                           zFract="0.19231908"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25723"
                           xFract="0.74137796"
                           y3="6.33107"
                           yFract="0.75012678"
                           z3="6.29701"
                           zFract="0.28339379"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.43958"
                           xFract="0.99995024"
                           y3="6.34242"
                           yFract="0.75147156"
                           z3="4.23796"
                           zFract="0.19072727"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.2744"
                           xFract="0.74341232"
                           y3="2.11205"
                           yFract="0.25024289"
                           z3="6.33253"
                           zFract="0.28499235"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.39619"
                           xFract="0.99480924"
                           y3="4.22143"
                           yFract="0.50016943"
                           z3="6.25625"
                           zFract="0.28155941"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11709"
                           xFract="0.25084005"
                           y3="8.43655"
                           yFract="0.99959123"
                           z3="4.20641"
                           zFract="0.18930738"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1321"
                           xFract="0.25261848"
                           y3="6.33023"
                           yFract="0.75002725"
                           z3="6.37634"
                           zFract="0.286964"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19205"
                           xFract="0.49668839"
                           y3="2.07634"
                           yFract="0.24601185"
                           z3="8.60974"
                           zFract="0.38747705"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23065"
                           xFract="0.50126185"
                           y3="6.32213"
                           yFract="0.74906754"
                           z3="4.16498"
                           zFract="0.18744284"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.33081"
                           xFract="0.75009597"
                           y3="4.23255"
                           yFract="0.50148697"
                           z3="4.21625"
                           zFract="0.18975023"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16194"
                           xFract="0.25615403"
                           y3="2.09483"
                           yFract="0.24820261"
                           z3="6.36183"
                           zFract="0.28631098"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.16089"
                           xFract="0.72996327"
                           y3="4.2038"
                           yFract="0.49808057"
                           z3="8.40317"
                           zFract="0.37818047"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.23456"
                           xFract="0.73869194"
                           y3="0.00991"
                           yFract="0.00117417"
                           z3="8.48018"
                           zFract="0.38164626"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00677"
                           xFract="0.00080213"
                           y3="8.42747"
                           yFract="0.9985154"
                           z3="6.34766"
                           zFract="0.28567327"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0071"
                           xFract="0.00084123"
                           y3="2.12016"
                           yFract="0.25120379"
                           z3="4.25201"
                           zFract="0.19135959"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.42417"
                           xFract="0.99812441"
                           y3="6.45852"
                           yFract="0.76522749"
                           z3="8.36915"
                           zFract="0.37664941"/>
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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="8.38444"
                           xFract="0.99341706"
                           y3="2.17636"
                           yFract="0.25786256"
                           z3="6.44558"
                           zFract="0.29008011"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25109834"
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                           yFract="0.00499645"
                           z3="6.36925"
                           zFract="0.28664491"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.9824846"
                           y3="8.42126"
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                           zFract="0.19441494"/>
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                           xFract="-0.00055806"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <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="0.00345261"
                           y3="4.2738"
                           yFract="0.50637441"
                           z3="9.80511"
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                           y3="6.34654"
                           yFract="0.75195972"
                           z3="8.50842"
                           zFract="0.38291719"/>
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                           xFract="0.25758294"
                           y3="0.00875"
                           yFract="0.00103673"
                           z3="8.46629"
                           zFract="0.38102115"/>
                     <atom elementType="Ni"
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                           x3="4.21927"
                           xFract="0.49991351"
                           y3="4.23288"
                           yFract="0.50152607"
                           z3="6.29971"
                           zFract="0.2835153"/>
                     <atom elementType="Ni"
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                           x3="4.22706"
                           xFract="0.50083649"
                           y3="2.10787"
                           yFract="0.24974763"
                           z3="4.20419"
                           zFract="0.18920747"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33654"
                           xFract="0.75077488"
                           y3="0.01674"
                           yFract="0.00198341"
                           z3="4.23289"
                           zFract="0.1904991"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2058"
                           xFract="0.49831754"
                           y3="8.40628"
                           yFract="0.99600474"
                           z3="6.32429"
                           zFract="0.28462151"/>
                     <atom elementType="Ni"
                           id="a10"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0329"
                           xFract="0.0038981"
                           y3="1.98178"
                           yFract="0.23480806"
                           z3="8.43579"
                           zFract="0.37964851"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.24691"
                           xFract="0.26622156"
                           y3="4.21717"
                           yFract="0.49966469"
                           z3="8.33907"
                           zFract="0.37529568"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11312"
                           xFract="0.25036967"
                           y3="4.23171"
                           yFract="0.50138744"
                           z3="4.27216"
                           zFract="0.19226643"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25749"
                           xFract="0.74140877"
                           y3="6.33092"
                           yFract="0.750109"
                           z3="6.30005"
                           zFract="0.2835306"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00063"
                           xFract="0.00007464"
                           y3="6.34316"
                           yFract="0.75155924"
                           z3="4.23657"
                           zFract="0.19066472"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="6.27594"
                           xFract="0.74359479"
                           y3="2.11202"
                           yFract="0.25023934"
                           z3="6.33601"
                           zFract="0.28514896"/>
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                           id="a22"
                           x3="8.39237"
                           xFract="0.99435664"
                           y3="4.21871"
                           yFract="0.49984716"
                           z3="6.25153"
                           zFract="0.28134698"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11736"
                           xFract="0.25087204"
                           y3="8.43684"
                           yFract="0.99962559"
                           z3="4.20528"
                           zFract="0.18925653"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="2.1323"
                           xFract="0.25264218"
                           y3="6.32855"
                           yFract="0.7498282"
                           z3="6.38157"
                           zFract="0.28719937"/>
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                           id="a26"
                           x3="4.18979"
                           xFract="0.49642062"
                           y3="2.07093"
                           yFract="0.24537085"
                           z3="8.61093"
                           zFract="0.3875306"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="4.22961"
                           xFract="0.50113863"
                           y3="6.3234"
                           yFract="0.74921801"
                           z3="4.16737"
                           zFract="0.18755041"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.32886"
                           xFract="0.74986493"
                           y3="4.23354"
                           yFract="0.50160427"
                           z3="4.21832"
                           zFract="0.18984338"/>
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                           id="a32"
                           x3="2.16202"
                           xFract="0.25616351"
                           y3="2.09506"
                           yFract="0.24822986"
                           z3="6.36329"
                           zFract="0.28637669"/>
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                           id="a33"
                           x3="6.16385"
                           xFract="0.73031398"
                           y3="4.19901"
                           yFract="0.49751303"
                           z3="8.4021"
                           zFract="0.37813231"/>
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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="a35"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           id="a36"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7383981"
                           y3="0.01232"
                           yFract="0.00145972"
                           z3="8.48067"
                           zFract="0.38166832"/>
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                           xFract="0.00092062"
                           y3="8.43033"
                           yFract="0.99885427"
                           z3="6.3425"
                           zFract="0.28544104"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00089336"
                           y3="2.12012"
                           yFract="0.25119905"
                           z3="4.25042"
                           zFract="0.19128803"/>
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                           x3="8.42741"
                           xFract="0.99850829"
                           y3="6.45494"
                           yFract="0.76480332"
                           z3="8.36954"
                           zFract="0.37666697"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99336256"
                           y3="2.17721"
                           yFract="0.25796327"
                           z3="6.43714"
                           zFract="0.28970027"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="0.04188"
                           yFract="0.00496209"
                           z3="6.37151"
                           zFract="0.28674662"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.98262085"
                           y3="8.42025"
                           yFract="0.99765995"
                           z3="4.31514"
                           zFract="0.19420072"/>
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                           xFract="-0.00074052"
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                           yFract="0.00104621"
                           z3="8.5755"
                           zFract="0.38593609"/>
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                           xFract="0.2500"
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                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a81" 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="0.02661"
                           xFract="0.00315284"
                           y3="4.2769"
                           yFract="0.50674171"
                           z3="9.85467"
                           zFract="0.4435045"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.19959"
                           xFract="0.49758175"
                           y3="6.34013"
                           yFract="0.75120024"
                           z3="8.50852"
                           zFract="0.38292169"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.17545"
                           xFract="0.25775474"
                           y3="0.01327"
                           yFract="0.00157227"
                           z3="8.47028"
                           zFract="0.38120072"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21555"
                           xFract="0.49947275"
                           y3="4.23484"
                           yFract="0.50175829"
                           z3="6.2950"
                           zFract="0.28330333"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22653"
                           xFract="0.5007737"
                           y3="2.10621"
                           yFract="0.24955095"
                           z3="4.20765"
                           zFract="0.18936319"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33596"
                           xFract="0.75070616"
                           y3="0.01601"
                           yFract="0.00189692"
                           z3="4.23371"
                           zFract="0.190536"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20556"
                           xFract="0.4982891"
                           y3="8.40714"
                           yFract="0.99610664"
                           z3="6.32078"
                           zFract="0.28446355"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03544"
                           xFract="0.00419905"
                           y3="1.99827"
                           yFract="0.23676185"
                           z3="8.44379"
                           zFract="0.38000855"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.22327"
                           xFract="0.26342062"
                           y3="4.21264"
                           yFract="0.49912796"
                           z3="8.34438"
                           zFract="0.37553465"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11477"
                           xFract="0.25056517"
                           y3="4.23298"
                           yFract="0.50153791"
                           z3="4.26918"
                           zFract="0.19213231"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.2584"
                           xFract="0.74151659"
                           y3="6.33104"
                           yFract="0.75012322"
                           z3="6.30526"
                           zFract="0.28376508"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00213"
                           xFract="0.00025237"
                           y3="6.34385"
                           yFract="0.751641"
                           z3="4.23438"
                           zFract="0.19056616"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27811"
                           xFract="0.7438519"
                           y3="2.11142"
                           yFract="0.25016825"
                           z3="6.34127"
                           zFract="0.28538569"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.3869"
                           xFract="0.99370853"
                           y3="4.21493"
                           yFract="0.49939929"
                           z3="6.24553"
                           zFract="0.28107696"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11794"
                           xFract="0.25094076"
                           y3="8.43722"
                           yFract="0.99967062"
                           z3="4.20383"
                           zFract="0.18919127"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13249"
                           xFract="0.25266469"
                           y3="6.32623"
                           yFract="0.74955332"
                           z3="6.38986"
                           zFract="0.28757246"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18686"
                           xFract="0.49607346"
                           y3="2.06353"
                           yFract="0.24449408"
                           z3="8.61279"
                           zFract="0.38761431"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22809"
                           xFract="0.50095853"
                           y3="6.32552"
                           yFract="0.74946919"
                           z3="4.17107"
                           zFract="0.18771692"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.32611"
                           xFract="0.7495391"
                           y3="4.23513"
                           yFract="0.50179265"
                           z3="4.22082"
                           zFract="0.1899559"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16225"
                           xFract="0.25619076"
                           y3="2.09527"
                           yFract="0.24825474"
                           z3="6.36551"
                           zFract="0.2864766"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.16969"
                           xFract="0.73100592"
                           y3="4.19256"
                           yFract="0.49674882"
                           z3="8.40253"
                           zFract="0.37815167"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.23036"
                           xFract="0.73819431"
                           y3="0.01557"
                           yFract="0.00184479"
                           z3="8.4820"
                           zFract="0.38172817"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00894"
                           xFract="0.00105924"
                           y3="8.4342"
                           yFract="0.9993128"
                           z3="6.33711"
                           zFract="0.28519847"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00825"
                           xFract="0.00097749"
                           y3="2.1205"
                           yFract="0.25124408"
                           z3="4.24759"
                           zFract="0.19116067"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43219"
                           xFract="0.99907464"
                           y3="6.44876"
                           yFract="0.76407109"
                           z3="8.3715"
                           zFract="0.37675518"/>
                     <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="8.38365"
                           xFract="0.99332346"
                           y3="2.17862"
                           yFract="0.25813033"
                           z3="6.42618"
                           zFract="0.28920702"/>
                     <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="2.10998"
                           xFract="0.24999763"
                           y3="0.04148"
                           yFract="0.00491469"
                           z3="6.37509"
                           zFract="0.28690774"/>
                     <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="8.29462"
                           xFract="0.98277488"
                           y3="8.41891"
                           yFract="0.99750118"
                           z3="4.30689"
                           zFract="0.19382943"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00837"
                           xFract="-0.00099171"
                           y3="0.00585"
                           yFract="0.00069313"
                           z3="8.57869"
                           zFract="0.38607966"/>
                     <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="0.24855213"
                           y3="2.10497"
                           yFract="0.24940403"
                           z3="4.19809"
                           zFract="0.18893294"/>
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                           xFract="0.25336137"
                           y3="2.14391"
                           yFract="0.25401777"
                           z3="8.58415"
                           zFract="0.38632538"/>
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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="0.50240047"
                           y3="2.1132"
                           yFract="0.25037915"
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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="0.74665521"
                           y3="0.00836"
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                           y3="0.0000"
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                           xFract="0.74808649"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.25615166"
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                           yFract="0.49543483"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.2500"
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                           xFract="0.5000"
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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.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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                  <atomArray>
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                           xFract="0.00309834"
                           y3="4.27874"
                           yFract="0.50695972"
                           z3="9.87679"
                           zFract="0.4445"/>
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                           xFract="0.49747393"
                           y3="6.33463"
                           yFract="0.75054858"
                           z3="8.5083"
                           zFract="0.38291179"/>
                     <atom elementType="Ni"
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                           x3="2.17477"
                           xFract="0.25767417"
                           y3="0.01602"
                           yFract="0.0018981"
                           z3="8.4729"
                           zFract="0.38131863"/>
                     <atom elementType="Ni"
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                           x3="4.21273"
                           xFract="0.49913863"
                           y3="4.23616"
                           yFract="0.50191469"
                           z3="6.29366"
                           zFract="0.28324302"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22634"
                           xFract="0.50075118"
                           y3="2.10494"
                           yFract="0.24940047"
                           z3="4.20977"
                           zFract="0.1894586"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3356"
                           xFract="0.75066351"
                           y3="0.01538"
                           yFract="0.00182227"
                           z3="4.23421"
                           zFract="0.19055851"/>
                     <atom elementType="Ni"
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                           x3="4.20533"
                           xFract="0.49826185"
                           y3="8.40778"
                           yFract="0.99618246"
                           z3="6.31897"
                           zFract="0.28438209"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03681"
                           xFract="0.00436137"
                           y3="2.01216"
                           yFract="0.23840758"
                           z3="8.44966"
                           zFract="0.38027273"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.20617"
                           xFract="0.26139455"
                           y3="4.21018"
                           yFract="0.49883649"
                           z3="8.34888"
                           zFract="0.37573717"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11529"
                           xFract="0.25062678"
                           y3="4.23384"
                           yFract="0.50163981"
                           z3="4.26609"
                           zFract="0.19199325"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25949"
                           xFract="0.74164573"
                           y3="6.33143"
                           yFract="0.75016943"
                           z3="6.30934"
                           zFract="0.28394869"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00308"
                           xFract="0.00036493"
                           y3="6.34395"
                           yFract="0.75165284"
                           z3="4.2328"
                           zFract="0.19049505"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.27947"
                           xFract="0.74401303"
                           y3="2.11052"
                           yFract="0.25006161"
                           z3="6.34487"
                           zFract="0.2855477"/>
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                           x3="8.38343"
                           xFract="0.99329739"
                           y3="4.21264"
                           yFract="0.49912796"
                           z3="6.24246"
                           zFract="0.28093879"/>
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                           x3="2.11848"
                           xFract="0.25100474"
                           y3="8.43742"
                           yFract="0.99969431"
                           z3="4.2031"
                           zFract="0.18915842"/>
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                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.13252"
                           xFract="0.25266825"
                           y3="6.32485"
                           yFract="0.74938981"
                           z3="6.39585"
                           zFract="0.28784203"/>
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                           x3="4.1853"
                           xFract="0.49588863"
                           y3="2.05915"
                           yFract="0.24397512"
                           z3="8.61411"
                           zFract="0.38767372"/>
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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="a28"
                           x3="4.2271"
                           xFract="0.50084123"
                           y3="6.32715"
                           yFract="0.74966232"
                           z3="4.17367"
                           zFract="0.18783393"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.32442"
                           xFract="0.74933886"
                           y3="4.23629"
                           yFract="0.50193009"
                           z3="4.22195"
                           zFract="0.19000675"/>
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                           x3="2.16253"
                           xFract="0.25622393"
                           y3="2.09529"
                           yFract="0.24825711"
                           z3="6.36705"
                           zFract="0.2865459"/>
                     <atom elementType="Zn"
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                           x3="6.17489"
                           xFract="0.73162204"
                           y3="4.18887"
                           yFract="0.49631161"
                           z3="8.40462"
                           zFract="0.37824572"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.73826896"
                           y3="0.01744"
                           yFract="0.00206635"
                           z3="8.48341"
                           zFract="0.38179163"/>
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                           xFract="0.00111848"
                           y3="8.43644"
                           yFract="0.9995782"
                           z3="6.33557"
                           zFract="0.28512916"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00104147"
                           y3="2.12114"
                           yFract="0.25131991"
                           z3="4.2453"
                           zFract="0.19105761"/>
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                     <bond atomRefs2="a17 a62" order="S"/>
                     <bond atomRefs2="a17 a67" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
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                     <bond atomRefs2="a20 a42" order="S"/>
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                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a81" 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="0.02569"
                           xFract="0.00304384"
                           y3="4.28055"
                           yFract="0.50717417"
                           z3="9.89433"
                           zFract="0.44528938"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.19757"
                           xFract="0.49734242"
                           y3="6.33342"
                           yFract="0.75040521"
                           z3="8.5076"
                           zFract="0.38288029"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.17198"
                           xFract="0.2573436"
                           y3="0.01628"
                           yFract="0.00192891"
                           z3="8.47381"
                           zFract="0.38135959"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21089"
                           xFract="0.49892062"
                           y3="4.23672"
                           yFract="0.50198104"
                           z3="6.29598"
                           zFract="0.28334743"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22668"
                           xFract="0.50079147"
                           y3="2.10474"
                           yFract="0.24937678"
                           z3="4.21023"
                           zFract="0.1894793"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33582"
                           xFract="0.75068957"
                           y3="0.01513"
                           yFract="0.00179265"
                           z3="4.23403"
                           zFract="0.19055041"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20502"
                           xFract="0.49822512"
                           y3="8.40815"
                           yFract="0.9962263"
                           z3="6.31938"
                           zFract="0.28440054"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03684"
                           xFract="0.00436493"
                           y3="2.01939"
                           yFract="0.23926422"
                           z3="8.45236"
                           zFract="0.38039424"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.19945"
                           xFract="0.26059834"
                           y3="4.21043"
                           yFract="0.49886611"
                           z3="8.35187"
                           zFract="0.37587174"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11461"
                           xFract="0.25054621"
                           y3="4.23426"
                           yFract="0.50168957"
                           z3="4.26321"
                           zFract="0.19186364"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26056"
                           xFract="0.74177251"
                           y3="6.33209"
                           yFract="0.75024763"
                           z3="6.31161"
                           zFract="0.28405086"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00343"
                           xFract="0.0004064"
                           y3="6.34344"
                           yFract="0.75159242"
                           z3="4.23172"
                           zFract="0.19044644"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27953"
                           xFract="0.74402014"
                           y3="2.10931"
                           yFract="0.24991825"
                           z3="6.3457"
                           zFract="0.28558506"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.38214"
                           xFract="0.99314455"
                           y3="4.21223"
                           yFract="0.49907938"
                           z3="6.24139"
                           zFract="0.28089064"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11886"
                           xFract="0.25104976"
                           y3="8.43738"
                           yFract="0.99968957"
                           z3="4.20318"
                           zFract="0.18916202"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13247"
                           xFract="0.25266232"
                           y3="6.32462"
                           yFract="0.74936256"
                           z3="6.39871"
                           zFract="0.28797075"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18547"
                           xFract="0.49590877"
                           y3="2.05823"
                           yFract="0.24386611"
                           z3="8.61471"
                           zFract="0.38770072"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22679"
                           xFract="0.5008045"
                           y3="6.32825"
                           yFract="0.74979265"
                           z3="4.17504"
                           zFract="0.18789559"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.32385"
                           xFract="0.74927133"
                           y3="4.23703"
                           yFract="0.50201777"
                           z3="4.22156"
                           zFract="0.1899892"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16333"
                           xFract="0.25631872"
                           y3="2.09484"
                           yFract="0.24820379"
                           z3="6.36716"
                           zFract="0.28655086"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.17671"
                           xFract="0.73183768"
                           y3="4.18887"
                           yFract="0.49631161"
                           z3="8.40726"
                           zFract="0.37836454"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.23367"
                           xFract="0.73858649"
                           y3="0.01717"
                           yFract="0.00203436"
                           z3="8.48463"
                           zFract="0.38184653"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00929"
                           xFract="0.00110071"
                           y3="8.43667"
                           yFract="0.99960545"
                           z3="6.33748"
                           zFract="0.28521512"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00891"
                           xFract="0.00105569"
                           y3="2.12209"
                           yFract="0.25143246"
                           z3="4.24341"
                           zFract="0.19097255"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43659"
                           xFract="0.99959597"
                           y3="6.44093"
                           yFract="0.76314336"
                           z3="8.37573"
                           zFract="0.37694554"/>
                     <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="8.38408"
                           xFract="0.99337441"
                           y3="2.18048"
                           yFract="0.25835071"
                           z3="6.42172"
                           zFract="0.2890063"/>
                     <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="2.10602"
                           xFract="0.24952844"
                           y3="0.04145"
                           yFract="0.00491114"
                           z3="6.37906"
                           zFract="0.28708641"/>
                     <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="8.29469"
                           xFract="0.98278318"
                           y3="8.41835"
                           yFract="0.99743483"
                           z3="4.29645"
                           zFract="0.19335959"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01028"
                           xFract="-0.00121801"
                           y3="-0.00106"
                           yFract="-0.00012559"
                           z3="8.57818"
                           zFract="0.38605671"/>
                     <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="0.24879858"
                           y3="2.10242"
                           yFract="0.2491019"
                           z3="4.19668"
                           zFract="0.18886949"/>
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                           xFract="0.25443957"
                           y3="2.13368"
                           yFract="0.25280569"
                           z3="8.57911"
                           zFract="0.38609856"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50262559"
                           y3="2.10987"
                           yFract="0.2499846"
                           z3="6.2042"
                           zFract="0.27921692"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74705924"
                           y3="0.00811"
                           yFract="0.0009609"
                           z3="6.38449"
                           zFract="0.28733078"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.52003555"
                           y3="0.16153"
                           yFract="0.01913863"
                           z3="4.24834"
                           zFract="0.19119442"/>
                     <atom elementType="O"
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                           x3="4.18844"
                           xFract="0.49626066"
                           y3="8.25991"
                           yFract="0.97866232"
                           z3="8.43377"
                           zFract="0.37955761"/>
                     <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="6.35862"
                           xFract="0.753391"
                           y3="1.9941"
                           yFract="0.23626777"
                           z3="4.2594"
                           zFract="0.19169217"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.30777"
                           xFract="0.74736611"
                           y3="2.14542"
                           yFract="0.25419668"
                           z3="8.53849"
                           zFract="0.38427048"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a63"
                           x3="8.29562"
                           xFract="0.98289336"
                           y3="6.24647"
                           yFract="0.74010308"
                           z3="6.34623"
                           zFract="0.28560891"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.16">
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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="9.93515"
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                           xFract="0.0000"
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                           y3="2.03367"
                           yFract="0.24095616"
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                           yFract="0.75045498"
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                           yFract="0.7514064"
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                           xFract="0.7500"
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                           yFract="0.5000"
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                           y3="4.2200"
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                           y3="2.10616"
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                           yFract="0.0000"
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                           y3="6.33068"
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                           zFract="0.18801845"/>
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                           y3="4.2200"
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                           yFract="0.0000"
                           z3="0.0000"
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                           y3="4.23863"
                           yFract="0.50220735"
                           z3="4.21978"
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                           xFract="0.25658412"
                           y3="2.0935"
                           yFract="0.24804502"
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                     <bond atomRefs2="a35 a57" order="S"/>
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                     <bond atomRefs2="a41 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.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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                           id="a1"
                           x3="0.02381"
                           xFract="0.00282109"
                           y3="4.28808"
                           yFract="0.50806635"
                           z3="9.96323"
                           zFract="0.44839019"/>
                     <atom elementType="Ni"
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                           x3="4.19276"
                           xFract="0.49677251"
                           y3="6.33225"
                           yFract="0.75026659"
                           z3="8.50422"
                           zFract="0.38272817"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.15845"
                           xFract="0.25574052"
                           y3="0.01517"
                           yFract="0.00179739"
                           z3="8.47602"
                           zFract="0.38145905"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20408"
                           xFract="0.49811374"
                           y3="4.23841"
                           yFract="0.50218128"
                           z3="6.30894"
                           zFract="0.28393069"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22861"
                           xFract="0.50102014"
                           y3="2.10487"
                           yFract="0.24939218"
                           z3="4.21065"
                           zFract="0.1894982"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33722"
                           xFract="0.75085545"
                           y3="0.01446"
                           yFract="0.00171327"
                           z3="4.23267"
                           zFract="0.1904892"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20366"
                           xFract="0.49806398"
                           y3="8.40943"
                           yFract="0.99637796"
                           z3="6.32311"
                           zFract="0.28456841"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0358"
                           xFract="0.00424171"
                           y3="2.0435"
                           yFract="0.24212085"
                           z3="8.46075"
                           zFract="0.38077183"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.18081"
                           xFract="0.25838981"
                           y3="4.21392"
                           yFract="0.49927962"
                           z3="8.36291"
                           zFract="0.37636859"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11068"
                           xFract="0.25008057"
                           y3="4.23563"
                           yFract="0.5018519"
                           z3="4.25137"
                           zFract="0.19133078"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.2650"
                           xFract="0.74229858"
                           y3="6.33506"
                           yFract="0.75059953"
                           z3="6.31942"
                           zFract="0.28440234"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00432"
                           xFract="0.00051185"
                           y3="6.34079"
                           yFract="0.75127844"
                           z3="4.22768"
                           zFract="0.19026463"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27858"
                           xFract="0.74390758"
                           y3="2.10399"
                           yFract="0.24928791"
                           z3="6.34664"
                           zFract="0.28562736"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.37872"
                           xFract="0.99273934"
                           y3="4.21221"
                           yFract="0.49907701"
                           z3="6.2387"
                           zFract="0.28076958"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12027"
                           xFract="0.25121682"
                           y3="8.43702"
                           yFract="0.99964692"
                           z3="4.20429"
                           zFract="0.18921197"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13216"
                           xFract="0.25262559"
                           y3="6.32473"
                           yFract="0.74937559"
                           z3="6.40778"
                           zFract="0.28837894"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18775"
                           xFract="0.49617891"
                           y3="2.05751"
                           yFract="0.24378081"
                           z3="8.61654"
                           zFract="0.38778308"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22615"
                           xFract="0.50072867"
                           y3="6.33235"
                           yFract="0.75027844"
                           z3="4.17965"
                           zFract="0.18810306"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.32249"
                           xFract="0.74911019"
                           y3="4.23973"
                           yFract="0.50233768"
                           z3="4.21855"
                           zFract="0.18985374"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16711"
                           xFract="0.25676659"
                           y3="2.09258"
                           yFract="0.24793602"
                           z3="6.36634"
                           zFract="0.28651395"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.18127"
                           xFract="0.73237796"
                           y3="4.19217"
                           yFract="0.49670261"
                           z3="8.41876"
                           zFract="0.37888209"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.24671"
                           xFract="0.74013152"
                           y3="0.01409"
                           yFract="0.00166943"
                           z3="8.4895"
                           zFract="0.38206571"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00807"
                           xFract="0.00095616"
                           y3="8.43579"
                           yFract="0.99950118"
                           z3="6.34855"
                           zFract="0.28571332"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00909"
                           xFract="0.00107701"
                           y3="2.12631"
                           yFract="0.25193246"
                           z3="4.23591"
                           zFract="0.19063501"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00001"
                           xFract="0.00000118"
                           y3="6.43047"
                           yFract="0.76190403"
                           z3="8.38202"
                           zFract="0.37722862"/>
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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="8.38569"
                           xFract="0.99356517"
                           y3="2.18352"
                           yFract="0.2587109"
                           z3="6.43437"
                           zFract="0.28957561"/>
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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="2.10464"
                           xFract="0.24936493"
                           y3="0.04275"
                           yFract="0.00506517"
                           z3="6.38387"
                           zFract="0.28730288"/>
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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="0.98246801"
                           y3="8.41992"
                           yFract="0.99762085"
                           z3="4.28273"
                           zFract="0.19274212"/>
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                           id="a48"
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                           xFract="-0.00147867"
                           y3="-0.01035"
                           yFract="-0.0012263"
                           z3="8.57021"
                           zFract="0.38569802"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24917773"
                           y3="2.09625"
                           yFract="0.24837085"
                           z3="4.19424"
                           zFract="0.18875968"/>
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                           xFract="0.25495024"
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                           yFract="0.25147867"
                           z3="8.56981"
                           zFract="0.38568002"/>
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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="0.50285545"
                           y3="2.10865"
                           yFract="0.24984005"
                           z3="6.20582"
                           zFract="0.27928983"/>
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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="0.74738389"
                           y3="0.00778"
                           yFract="0.0009218"
                           z3="6.37893"
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                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a71" 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="0.02631"
                           xFract="0.0031173"
                           y3="4.29261"
                           yFract="0.50860308"
                           z3="9.98926"
                           zFract="0.44956166"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.18982"
                           xFract="0.49642417"
                           y3="6.33398"
                           yFract="0.75047156"
                           z3="8.50101"
                           zFract="0.38258371"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.14957"
                           xFract="0.25468839"
                           y3="0.01303"
                           yFract="0.00154384"
                           z3="8.47663"
                           zFract="0.3814865"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19839"
                           xFract="0.49743957"
                           y3="4.23911"
                           yFract="0.50226422"
                           z3="6.31932"
                           zFract="0.28439784"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23043"
                           xFract="0.50123578"
                           y3="2.10604"
                           yFract="0.24953081"
                           z3="4.21015"
                           zFract="0.1894757"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33761"
                           xFract="0.75090166"
                           y3="0.0144"
                           yFract="0.00170616"
                           z3="4.23103"
                           zFract="0.19041539"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20277"
                           xFract="0.49795853"
                           y3="8.41032"
                           yFract="0.99648341"
                           z3="6.32756"
                           zFract="0.28476868"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0343"
                           xFract="0.00406398"
                           y3="2.0533"
                           yFract="0.24328199"
                           z3="8.46513"
                           zFract="0.38096895"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.17691"
                           xFract="0.25792773"
                           y3="4.21708"
                           yFract="0.49965403"
                           z3="8.37079"
                           zFract="0.37672322"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10847"
                           xFract="0.24981872"
                           y3="4.23616"
                           yFract="0.50191469"
                           z3="4.24675"
                           zFract="0.19112286"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26726"
                           xFract="0.74256635"
                           y3="6.33663"
                           yFract="0.75078555"
                           z3="6.32235"
                           zFract="0.2845342"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00451"
                           xFract="0.00053436"
                           y3="6.33995"
                           yFract="0.75117891"
                           z3="4.22531"
                           zFract="0.19015797"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27767"
                           xFract="0.74379976"
                           y3="2.10106"
                           yFract="0.24894076"
                           z3="6.34537"
                           zFract="0.28557021"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.37651"
                           xFract="0.99247749"
                           y3="4.2120"
                           yFract="0.49905213"
                           z3="6.2381"
                           zFract="0.28074257"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12078"
                           xFract="0.25127725"
                           y3="8.43695"
                           yFract="0.99963863"
                           z3="4.20521"
                           zFract="0.18925338"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13268"
                           xFract="0.2526872"
                           y3="6.32499"
                           yFract="0.7494064"
                           z3="6.41055"
                           zFract="0.2885036"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19002"
                           xFract="0.49644787"
                           y3="2.05882"
                           yFract="0.24393602"
                           z3="8.61697"
                           zFract="0.38780243"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22588"
                           xFract="0.50069668"
                           y3="6.33489"
                           yFract="0.75057938"
                           z3="4.18239"
                           zFract="0.18822637"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.32168"
                           xFract="0.74901422"
                           y3="4.24105"
                           yFract="0.50249408"
                           z3="4.21812"
                           zFract="0.18983438"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16983"
                           xFract="0.25708886"
                           y3="2.09109"
                           yFract="0.24775948"
                           z3="6.36464"
                           zFract="0.28643744"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.18027"
                           xFract="0.73225948"
                           y3="4.19668"
                           yFract="0.49723697"
                           z3="8.42578"
                           zFract="0.37919802"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.25571"
                           xFract="0.74119787"
                           y3="0.01025"
                           yFract="0.00121445"
                           z3="8.49201"
                           zFract="0.38217867"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00737"
                           xFract="0.00087322"
                           y3="8.43492"
                           yFract="0.9993981"
                           z3="6.35521"
                           zFract="0.28601305"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00875"
                           xFract="0.00103673"
                           y3="2.12862"
                           yFract="0.25220616"
                           z3="4.23228"
                           zFract="0.19047165"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00122"
                           xFract="0.00014455"
                           y3="6.42277"
                           yFract="0.76099171"
                           z3="8.38545"
                           zFract="0.37738299"/>
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                           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="8.3859"
                           xFract="0.99359005"
                           y3="2.18535"
                           yFract="0.25892773"
                           z3="6.4468"
                           zFract="0.29013501"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24932109"
                           y3="0.04359"
                           yFract="0.00516469"
                           z3="6.38597"
                           zFract="0.28739739"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.2904"
                           xFract="0.98227488"
                           y3="8.42169"
                           yFract="0.99783057"
                           z3="4.27774"
                           zFract="0.19251755"/>
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                           xFract="-0.00185427"
                           y3="-0.01224"
                           yFract="-0.00145024"
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                           yFract="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.21">
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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="0.00306872"
                           y3="4.29187"
                           yFract="0.5085154"
                           z3="9.98497"
                           zFract="0.44936859"/>
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                           xFract="0.49648223"
                           y3="6.3337"
                           yFract="0.75043839"
                           z3="8.50154"
                           zFract="0.38260756"/>
                     <atom elementType="Ni"
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                           x3="2.15103"
                           xFract="0.25486137"
                           y3="0.01338"
                           yFract="0.00158531"
                           z3="8.47653"
                           zFract="0.381482"/>
                     <atom elementType="Ni"
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                           x3="4.19933"
                           xFract="0.49755095"
                           y3="4.23899"
                           yFract="0.50225"
                           z3="6.31761"
                           zFract="0.28432088"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23013"
                           xFract="0.50120024"
                           y3="2.10585"
                           yFract="0.24950829"
                           z3="4.21023"
                           zFract="0.1894793"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33755"
                           xFract="0.75089455"
                           y3="0.01441"
                           yFract="0.00170735"
                           z3="4.2313"
                           zFract="0.19042754"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20292"
                           xFract="0.4979763"
                           y3="8.41018"
                           yFract="0.99646682"
                           z3="6.32683"
                           zFract="0.28473582"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03454"
                           xFract="0.00409242"
                           y3="2.05168"
                           yFract="0.24309005"
                           z3="8.46441"
                           zFract="0.38093654"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.17755"
                           xFract="0.25800355"
                           y3="4.21656"
                           yFract="0.49959242"
                           z3="8.36949"
                           zFract="0.37666472"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10883"
                           xFract="0.24986137"
                           y3="4.23607"
                           yFract="0.50190403"
                           z3="4.24751"
                           zFract="0.19115707"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26688"
                           xFract="0.74252133"
                           y3="6.33637"
                           yFract="0.75075474"
                           z3="6.32187"
                           zFract="0.2845126"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00447"
                           xFract="0.00052962"
                           y3="6.34009"
                           yFract="0.7511955"
                           z3="4.2257"
                           zFract="0.19017552"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27782"
                           xFract="0.74381754"
                           y3="2.10154"
                           yFract="0.24899763"
                           z3="6.34558"
                           zFract="0.28557966"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.37688"
                           xFract="0.99252133"
                           y3="4.21203"
                           yFract="0.49905569"
                           z3="6.2382"
                           zFract="0.28074707"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12069"
                           xFract="0.25126659"
                           y3="8.43696"
                           yFract="0.99963981"
                           z3="4.20506"
                           zFract="0.18924662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="2.13259"
                           xFract="0.25267654"
                           y3="6.32495"
                           yFract="0.74940166"
                           z3="6.41009"
                           zFract="0.2884829"/>
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                           id="a26"
                           x3="4.18965"
                           xFract="0.49640403"
                           y3="2.05861"
                           yFract="0.24391114"
                           z3="8.6169"
                           zFract="0.38779928"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="4.22593"
                           xFract="0.50070261"
                           y3="6.33447"
                           yFract="0.75052962"
                           z3="4.18194"
                           zFract="0.18820612"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.32181"
                           xFract="0.74902962"
                           y3="4.24083"
                           yFract="0.50246801"
                           z3="4.21819"
                           zFract="0.18983753"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16938"
                           xFract="0.25703555"
                           y3="2.09134"
                           yFract="0.2477891"
                           z3="6.36492"
                           zFract="0.28645005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.18044"
                           xFract="0.73227962"
                           y3="4.19593"
                           yFract="0.4971481"
                           z3="8.42462"
                           zFract="0.37914581"/>
                     <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="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="6.25423"
                           xFract="0.74102251"
                           y3="0.01088"
                           yFract="0.0012891"
                           z3="8.4916"
                           zFract="0.38216022"/>
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                           x3="0.00748"
                           xFract="0.00088626"
                           y3="8.43506"
                           yFract="0.99941469"
                           z3="6.35411"
                           zFract="0.28596355"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00881"
                           xFract="0.00104384"
                           y3="2.12824"
                           yFract="0.25216114"
                           z3="4.23288"
                           zFract="0.19049865"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00102"
                           xFract="0.00012085"
                           y3="6.42404"
                           yFract="0.76114218"
                           z3="8.38488"
                           zFract="0.37735734"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.38587"
                           xFract="0.99358649"
                           y3="2.18505"
                           yFract="0.25889218"
                           z3="6.44475"
                           zFract="0.29004275"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2493282"
                           y3="0.04346"
                           yFract="0.00514929"
                           z3="6.38562"
                           zFract="0.28738164"/>
                     <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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                           x3="8.29067"
                           xFract="0.98230687"
                           y3="8.4214"
                           yFract="0.99779621"
                           z3="4.27856"
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                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a71" 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="0.02831"
                           xFract="0.00335427"
                           y3="4.2984"
                           yFract="0.5092891"
                           z3="10.02885"
                           zFract="0.45134338"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.18873"
                           xFract="0.49629502"
                           y3="6.33642"
                           yFract="0.75076066"
                           z3="8.49668"
                           zFract="0.38238884"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.14479"
                           xFract="0.25412204"
                           y3="0.01033"
                           yFract="0.00122393"
                           z3="8.47586"
                           zFract="0.38145185"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19222"
                           xFract="0.49670853"
                           y3="4.23878"
                           yFract="0.50222512"
                           z3="6.32685"
                           zFract="0.28473672"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2322"
                           xFract="0.5014455"
                           y3="2.10806"
                           yFract="0.24977014"
                           z3="4.20895"
                           zFract="0.18942169"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33644"
                           xFract="0.75076303"
                           y3="0.01483"
                           yFract="0.00175711"
                           z3="4.22905"
                           zFract="0.19032628"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20255"
                           xFract="0.49793246"
                           y3="8.41124"
                           yFract="0.99659242"
                           z3="6.33336"
                           zFract="0.2850297"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03177"
                           xFract="0.00376422"
                           y3="2.05159"
                           yFract="0.24307938"
                           z3="8.46872"
                           zFract="0.38113051"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.18469"
                           xFract="0.25884953"
                           y3="4.21947"
                           yFract="0.4999372"
                           z3="8.37963"
                           zFract="0.37712106"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10812"
                           xFract="0.24977725"
                           y3="4.2359"
                           yFract="0.50188389"
                           z3="4.25059"
                           zFract="0.19129568"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26761"
                           xFract="0.74260782"
                           y3="6.33635"
                           yFract="0.75075237"
                           z3="6.32038"
                           zFract="0.28444554"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00391"
                           xFract="0.00046327"
                           y3="6.34137"
                           yFract="0.75134716"
                           z3="4.22454"
                           zFract="0.19012331"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27711"
                           xFract="0.74373341"
                           y3="2.10068"
                           yFract="0.24889573"
                           z3="6.34241"
                           zFract="0.28543699"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.37411"
                           xFract="0.99219313"
                           y3="4.2104"
                           yFract="0.49886256"
                           z3="6.24122"
                           zFract="0.28088299"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1204"
                           xFract="0.25123223"
                           y3="8.43731"
                           yFract="0.99968128"
                           z3="4.20632"
                           zFract="0.18930333"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13471"
                           xFract="0.25292773"
                           y3="6.32533"
                           yFract="0.74944668"
                           z3="6.40698"
                           zFract="0.28834293"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19229"
                           xFract="0.49671682"
                           y3="2.06194"
                           yFract="0.24430569"
                           z3="8.61583"
                           zFract="0.38775113"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22591"
                           xFract="0.50070024"
                           y3="6.33634"
                           yFract="0.75075118"
                           z3="4.18386"
                           zFract="0.18829253"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.32043"
                           xFract="0.74886611"
                           y3="4.2414"
                           yFract="0.50253555"
                           z3="4.22082"
                           zFract="0.1899559"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.17135"
                           xFract="0.25726896"
                           y3="2.09042"
                           yFract="0.24768009"
                           z3="6.36223"
                           zFract="0.28632898"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.17392"
                           xFract="0.73150711"
                           y3="4.20232"
                           yFract="0.49790521"
                           z3="8.42972"
                           zFract="0.37937534"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.26192"
                           xFract="0.74193365"
                           y3="0.00513"
                           yFract="0.00060782"
                           z3="8.49227"
                           zFract="0.38219037"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00722"
                           xFract="0.00085545"
                           y3="8.43491"
                           yFract="0.99939692"
                           z3="6.35747"
                           zFract="0.28611476"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00776"
                           xFract="0.00091943"
                           y3="2.12901"
                           yFract="0.25225237"
                           z3="4.23275"
                           zFract="0.1904928"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00053"
                           xFract="0.0000628"
                           y3="6.41441"
                           yFract="0.76000118"
                           z3="8.3880"
                           zFract="0.37749775"/>
                     <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="8.38403"
                           xFract="0.99336848"
                           y3="2.18697"
                           yFract="0.25911967"
                           z3="6.45945"
                           zFract="0.29070432"/>
                     <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="2.10433"
                           xFract="0.2493282"
                           y3="0.0439"
                           yFract="0.00520142"
                           z3="6.38591"
                           zFract="0.28739469"/>
                     <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="8.28968"
                           xFract="0.98218957"
                           y3="8.42366"
                           yFract="0.99806398"
                           z3="4.28216"
                           zFract="0.19271647"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02159"
                           xFract="-0.00255806"
                           y3="-0.00718"
                           yFract="-0.00085071"
                           z3="8.55997"
                           zFract="0.38523717"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24916825"
                           y3="2.0915"
                           yFract="0.24780806"
                           z3="4.1939"
                           zFract="0.18874437"/>
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                           xFract="0.25415047"
                           y3="2.11756"
                           yFract="0.25089573"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50275592"
                           y3="2.11206"
                           yFract="0.25024408"
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                           zFract="0.27911746"/>
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                           xFract="0.7500"
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                           xFract="0.2500"
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                           xFract="0.24796209"
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                           xFract="0.0000"
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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.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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                           xFract="0.00344313"
                           y3="4.30043"
                           yFract="0.50952962"
                           z3="10.0425"
                           zFract="0.4519577"/>
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                           y3="6.33726"
                           yFract="0.75086019"
                           z3="8.49517"
                           zFract="0.38232088"/>
                     <atom elementType="Ni"
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                           x3="2.14285"
                           xFract="0.25389218"
                           y3="0.00937"
                           yFract="0.00111019"
                           z3="8.47565"
                           zFract="0.38144239"/>
                     <atom elementType="Ni"
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                           x3="4.1900"
                           xFract="0.4964455"
                           y3="4.23872"
                           yFract="0.50221801"
                           z3="6.32972"
                           zFract="0.28486589"/>
                     <atom elementType="Ni"
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                           xFract="0.50152133"
                           y3="2.10874"
                           yFract="0.24985071"
                           z3="4.20855"
                           zFract="0.18940369"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3361"
                           xFract="0.75072275"
                           y3="0.01496"
                           yFract="0.00177251"
                           z3="4.22835"
                           zFract="0.19029478"/>
                     <atom elementType="Ni"
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                           x3="4.20243"
                           xFract="0.49791825"
                           y3="8.41157"
                           yFract="0.99663152"
                           z3="6.33539"
                           zFract="0.28512106"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03091"
                           xFract="0.00366232"
                           y3="2.05157"
                           yFract="0.24307701"
                           z3="8.47006"
                           zFract="0.38119082"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.18691"
                           xFract="0.25911256"
                           y3="4.22037"
                           yFract="0.50004384"
                           z3="8.38278"
                           zFract="0.37726283"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10789"
                           xFract="0.24975"
                           y3="4.23585"
                           yFract="0.50187796"
                           z3="4.25154"
                           zFract="0.19133843"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26783"
                           xFract="0.74263389"
                           y3="6.33634"
                           yFract="0.75075118"
                           z3="6.31991"
                           zFract="0.28442439"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00374"
                           xFract="0.00044313"
                           y3="6.34177"
                           yFract="0.75139455"
                           z3="4.22418"
                           zFract="0.19010711"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74370616"
                           y3="2.10041"
                           yFract="0.24886374"
                           z3="6.34142"
                           zFract="0.28539244"/>
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                           x3="8.37325"
                           xFract="0.99209123"
                           y3="4.2099"
                           yFract="0.49880332"
                           z3="6.24216"
                           zFract="0.28092529"/>
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                           x3="2.12032"
                           xFract="0.25122275"
                           y3="8.43742"
                           yFract="0.99969431"
                           z3="4.20671"
                           zFract="0.18932088"/>
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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="0.25300592"
                           y3="6.32544"
                           yFract="0.74945972"
                           z3="6.40601"
                           zFract="0.28829928"/>
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                           xFract="0.49681398"
                           y3="2.06298"
                           yFract="0.24442891"
                           z3="8.6155"
                           zFract="0.38773627"/>
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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="a28"
                           x3="4.22591"
                           xFract="0.50070024"
                           y3="6.33692"
                           yFract="0.75081991"
                           z3="4.18446"
                           zFract="0.18831953"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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="6.3200"
                           xFract="0.74881517"
                           y3="4.24157"
                           yFract="0.50255569"
                           z3="4.22164"
                           zFract="0.1899928"/>
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                           x3="2.17196"
                           xFract="0.25734123"
                           y3="2.09013"
                           yFract="0.24764573"
                           z3="6.36139"
                           zFract="0.28629118"/>
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                           x3="6.17189"
                           xFract="0.73126659"
                           y3="4.20431"
                           yFract="0.498141"
                           z3="8.43131"
                           zFract="0.37944689"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74221682"
                           y3="0.00334"
                           yFract="0.00039573"
                           z3="8.49248"
                           zFract="0.38219982"/>
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                           xFract="0.00084597"
                           y3="8.43486"
                           yFract="0.999391"
                           z3="6.35851"
                           zFract="0.28616157"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a16 a72" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
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                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a71" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="0.03385"
                           xFract="0.00401066"
                           y3="4.30331"
                           yFract="0.50987085"
                           z3="10.05692"
                           zFract="0.45260666"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.18888"
                           xFract="0.4963128"
                           y3="6.33509"
                           yFract="0.75060308"
                           z3="8.49171"
                           zFract="0.38216517"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.14213"
                           xFract="0.25380687"
                           y3="0.00851"
                           yFract="0.00100829"
                           z3="8.47466"
                           zFract="0.38139784"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.18579"
                           xFract="0.49594668"
                           y3="4.2379"
                           yFract="0.50212085"
                           z3="6.33064"
                           zFract="0.28490729"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23314"
                           xFract="0.50155687"
                           y3="2.10969"
                           yFract="0.24996327"
                           z3="4.20815"
                           zFract="0.18938569"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33533"
                           xFract="0.75063152"
                           y3="0.01511"
                           yFract="0.00179028"
                           z3="4.22834"
                           zFract="0.19029433"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20354"
                           xFract="0.49804976"
                           y3="8.41267"
                           yFract="0.99676185"
                           z3="6.33883"
                           zFract="0.28527588"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02824"
                           xFract="0.00334597"
                           y3="2.04881"
                           yFract="0.24275"
                           z3="8.47576"
                           zFract="0.38144734"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.19114"
                           xFract="0.25961374"
                           y3="4.21981"
                           yFract="0.49997749"
                           z3="8.39147"
                           zFract="0.37765392"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10754"
                           xFract="0.24970853"
                           y3="4.23533"
                           yFract="0.50181635"
                           z3="4.25862"
                           zFract="0.19165707"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26792"
                           xFract="0.74264455"
                           y3="6.33484"
                           yFract="0.75057346"
                           z3="6.31661"
                           zFract="0.28427588"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00308"
                           xFract="0.00036493"
                           y3="6.34372"
                           yFract="0.75162559"
                           z3="4.22566"
                           zFract="0.19017372"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27715"
                           xFract="0.74373815"
                           y3="2.10196"
                           yFract="0.24904739"
                           z3="6.34094"
                           zFract="0.28537084"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.37043"
                           xFract="0.99175711"
                           y3="4.20803"
                           yFract="0.49858175"
                           z3="6.24924"
                           zFract="0.28124392"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11977"
                           xFract="0.25115758"
                           y3="8.43803"
                           yFract="0.99976659"
                           z3="4.2074"
                           zFract="0.18935194"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13715"
                           xFract="0.25321682"
                           y3="6.32526"
                           yFract="0.74943839"
                           z3="6.40211"
                           zFract="0.28812376"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19384"
                           xFract="0.49690047"
                           y3="2.06506"
                           yFract="0.24467536"
                           z3="8.61386"
                           zFract="0.38766247"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22605"
                           xFract="0.50071682"
                           y3="6.33737"
                           yFract="0.75087322"
                           z3="4.18454"
                           zFract="0.18832313"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31848"
                           xFract="0.74863507"
                           y3="4.24151"
                           yFract="0.50254858"
                           z3="4.22528"
                           zFract="0.19015662"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.17078"
                           xFract="0.25720142"
                           y3="2.09075"
                           yFract="0.24771919"
                           z3="6.36126"
                           zFract="0.28628533"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.16853"
                           xFract="0.73086848"
                           y3="4.20607"
                           yFract="0.49834953"
                           z3="8.43394"
                           zFract="0.37956526"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.2676"
                           xFract="0.74260664"
                           y3="0.00031"
                           yFract="0.00003673"
                           z3="8.49134"
                           zFract="0.38214851"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00717"
                           xFract="0.00084953"
                           y3="8.43603"
                           yFract="0.99952962"
                           z3="6.3587"
                           zFract="0.28617012"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00679"
                           xFract="0.0008045"
                           y3="2.12863"
                           yFract="0.25220735"
                           z3="4.23566"
                           zFract="0.19062376"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00075"
                           xFract="-0.00008886"
                           y3="6.40502"
                           yFract="0.75888863"
                           z3="8.39302"
                           zFract="0.37772367"/>
                     <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="8.38074"
                           xFract="0.99297867"
                           y3="2.18911"
                           yFract="0.25937322"
                           z3="6.46946"
                           zFract="0.29115482"/>
                     <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="2.1048"
                           xFract="0.24938389"
                           y3="0.04385"
                           yFract="0.0051955"
                           z3="6.38544"
                           zFract="0.28737354"/>
                     <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="8.28917"
                           xFract="0.98212915"
                           y3="8.42538"
                           yFract="0.99826777"
                           z3="4.29046"
                           zFract="0.19309001"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00350829"
                           y3="-0.0036"
                           yFract="-0.00042654"
                           z3="8.55676"
                           zFract="0.38509271"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24886848"
                           y3="2.09196"
                           yFract="0.24786256"
                           z3="4.19505"
                           zFract="0.18879613"/>
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                           xFract="0.25356754"
                           y3="2.11775"
                           yFract="0.25091825"
                           z3="8.56594"
                           zFract="0.38550585"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.24162"
                           xFract="0.50256161"
                           y3="2.11525"
                           yFract="0.25062204"
                           z3="6.19769"
                           zFract="0.27892394"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74776303"
                           y3="0.00401"
                           yFract="0.00047512"
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                           zFract="0.28692574"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.52027844"
                           y3="0.16308"
                           yFract="0.01932227"
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                           zFract="0.19151125"/>
                     <atom elementType="O"
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                           x3="4.20728"
                           xFract="0.49849289"
                           y3="8.25605"
                           yFract="0.97820498"
                           z3="8.43251"
                           zFract="0.3795009"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.35983"
                           xFract="0.75353436"
                           y3="1.99312"
                           yFract="0.23615166"
                           z3="4.26172"
                           zFract="0.19179658"/>
                     <atom elementType="O"
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                           x3="6.3005"
                           xFract="0.74650474"
                           y3="2.16397"
                           yFract="0.25639455"
                           z3="8.52928"
                           zFract="0.38385599"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="8.31265"
                           xFract="0.98491114"
                           y3="6.24253"
                           yFract="0.73963626"
                           z3="6.37067"
                           zFract="0.28670882"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.27">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.24279976"
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                           yFract="0.75059953"
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                           y3="6.3300"
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                           yFract="0.75159123"
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                           yFract="0.75086493"
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                           xFract="0.0000"
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                           z3="2.10979"
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                           yFract="0.0000"
                           z3="0.0000"
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                           y3="4.24152"
                           yFract="0.50254976"
                           z3="4.22474"
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                           y3="2.09066"
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                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
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                     <bond atomRefs2="a37 a61" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
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                     <bond atomRefs2="a40 a50" order="S"/>
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                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 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.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>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0404"
                           xFract="0.00478673"
                           y3="4.30873"
                           yFract="0.51051303"
                           z3="10.09711"
                           zFract="0.45441539"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.19142"
                           xFract="0.49661374"
                           y3="6.32821"
                           yFract="0.74978791"
                           z3="8.48673"
                           zFract="0.38194104"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.14498"
                           xFract="0.25414455"
                           y3="0.00851"
                           yFract="0.00100829"
                           z3="8.47281"
                           zFract="0.38131458"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.18027"
                           xFract="0.49529265"
                           y3="4.23602"
                           yFract="0.5018981"
                           z3="6.32623"
                           zFract="0.28470882"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23195"
                           xFract="0.50141588"
                           y3="2.11064"
                           yFract="0.25007583"
                           z3="4.20812"
                           zFract="0.18938434"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33457"
                           xFract="0.75054147"
                           y3="0.0153"
                           yFract="0.0018128"
                           z3="4.23074"
                           zFract="0.19040234"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2069"
                           xFract="0.49844787"
                           y3="8.41497"
                           yFract="0.99703436"
                           z3="6.34247"
                           zFract="0.28543969"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0231"
                           xFract="0.00273697"
                           y3="2.04362"
                           yFract="0.24213507"
                           z3="8.48866"
                           zFract="0.3820279"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.19295"
                           xFract="0.2598282"
                           y3="4.21601"
                           yFract="0.49952725"
                           z3="8.40688"
                           zFract="0.37834743"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10585"
                           xFract="0.24950829"
                           y3="4.23418"
                           yFract="0.50168009"
                           z3="4.27359"
                           zFract="0.19233078"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26783"
                           xFract="0.74263389"
                           y3="6.33113"
                           yFract="0.75013389"
                           z3="6.3101"
                           zFract="0.2839829"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00202"
                           xFract="0.00023934"
                           y3="6.34699"
                           yFract="0.75201303"
                           z3="4.23086"
                           zFract="0.19040774"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27791"
                           xFract="0.7438282"
                           y3="2.10646"
                           yFract="0.24958057"
                           z3="6.3429"
                           zFract="0.28545905"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.36476"
                           xFract="0.99108531"
                           y3="4.20554"
                           yFract="0.49828673"
                           z3="6.26663"
                           zFract="0.28202655"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11868"
                           xFract="0.25102844"
                           y3="8.43927"
                           yFract="0.99991351"
                           z3="4.20824"
                           zFract="0.18938974"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13953"
                           xFract="0.25349882"
                           y3="6.3245"
                           yFract="0.74934834"
                           z3="6.3961"
                           zFract="0.28785329"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19349"
                           xFract="0.496859"
                           y3="2.06742"
                           yFract="0.24495498"
                           z3="8.61052"
                           zFract="0.38751215"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22632"
                           xFract="0.50074882"
                           y3="6.33725"
                           yFract="0.750859"
                           z3="4.18347"
                           zFract="0.18827498"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3159"
                           xFract="0.74832938"
                           y3="4.24093"
                           yFract="0.50247986"
                           z3="4.2322"
                           zFract="0.19046805"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16573"
                           xFract="0.25660308"
                           y3="2.09296"
                           yFract="0.24798104"
                           z3="6.36393"
                           zFract="0.28640549"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.16647"
                           xFract="0.73062441"
                           y3="4.20525"
                           yFract="0.49825237"
                           z3="8.43806"
                           zFract="0.37975068"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.27031"
                           xFract="0.74292773"
                           y3="-0.0030"
                           yFract="-0.00035545"
                           z3="8.48796"
                           zFract="0.3819964"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00743"
                           xFract="0.00088033"
                           y3="8.43889"
                           yFract="0.99986848"
                           z3="6.35829"
                           zFract="0.28615167"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00627"
                           xFract="0.00074289"
                           y3="2.12704"
                           yFract="0.25201896"
                           z3="4.2431"
                           zFract="0.1909586"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00321"
                           xFract="-0.00038033"
                           y3="6.39551"
                           yFract="0.75776185"
                           z3="8.40259"
                           zFract="0.37815437"/>
                     <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="8.37529"
                           xFract="0.99233294"
                           y3="2.19189"
                           yFract="0.25970261"
                           z3="6.47273"
                           zFract="0.29130198"/>
                     <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="2.1063"
                           xFract="0.24956161"
                           y3="0.04344"
                           yFract="0.00514692"
                           z3="6.38389"
                           zFract="0.28730378"/>
                     <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="8.28958"
                           xFract="0.98217773"
                           y3="8.42605"
                           yFract="0.99834716"
                           z3="4.30532"
                           zFract="0.19375878"/>
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                           id="a48"
                           x3="-0.03996"
                           xFract="-0.0047346"
                           y3="-0.00354"
                           yFract="-0.00041943"
                           z3="8.55686"
                           zFract="0.38509721"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.09578"
                           xFract="0.24831517"
                           y3="2.09546"
                           yFract="0.24827725"
                           z3="4.19732"
                           zFract="0.18889829"/>
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                           x3="2.13774"
                           xFract="0.25328673"
                           y3="2.11884"
                           yFract="0.25104739"
                           z3="8.57081"
                           zFract="0.38572502"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.23955"
                           xFract="0.50231635"
                           y3="2.11842"
                           yFract="0.25099763"
                           z3="6.19222"
                           zFract="0.27867777"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74743246"
                           y3="0.00284"
                           yFract="0.00033649"
                           z3="6.37754"
                           zFract="0.287018"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.38973"
                           xFract="0.52011019"
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                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a71" 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="0.04217"
                           xFract="0.00499645"
                           y3="4.3085"
                           yFract="0.51048578"
                           z3="10.09671"
                           zFract="0.45439739"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.19159"
                           xFract="0.49663389"
                           y3="6.32865"
                           yFract="0.74984005"
                           z3="8.48683"
                           zFract="0.38194554"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.14659"
                           xFract="0.25433531"
                           y3="0.00852"
                           yFract="0.00100948"
                           z3="8.47281"
                           zFract="0.38131458"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.18027"
                           xFract="0.49529265"
                           y3="4.23584"
                           yFract="0.50187678"
                           z3="6.32519"
                           zFract="0.28466202"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23113"
                           xFract="0.50131872"
                           y3="2.11081"
                           yFract="0.25009597"
                           z3="4.20831"
                           zFract="0.18939289"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33497"
                           xFract="0.75058886"
                           y3="0.01564"
                           yFract="0.00185308"
                           z3="4.23198"
                           zFract="0.19045815"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20736"
                           xFract="0.49850237"
                           y3="8.41546"
                           yFract="0.99709242"
                           z3="6.34196"
                           zFract="0.28541674"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02221"
                           xFract="0.00263152"
                           y3="2.0437"
                           yFract="0.24214455"
                           z3="8.49095"
                           zFract="0.38213096"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.19003"
                           xFract="0.25948223"
                           y3="4.21513"
                           yFract="0.49942299"
                           z3="8.40816"
                           zFract="0.37840504"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10411"
                           xFract="0.24930213"
                           y3="4.2342"
                           yFract="0.50168246"
                           z3="4.27466"
                           zFract="0.19237894"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.2678"
                           xFract="0.74263033"
                           y3="6.3306"
                           yFract="0.75007109"
                           z3="6.31008"
                           zFract="0.283982"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00224"
                           xFract="0.0002654"
                           y3="6.3464"
                           yFract="0.75194313"
                           z3="4.23244"
                           zFract="0.19047885"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27744"
                           xFract="0.74377251"
                           y3="2.10722"
                           yFract="0.24967062"
                           z3="6.34412"
                           zFract="0.28551395"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.36379"
                           xFract="0.99097038"
                           y3="4.20679"
                           yFract="0.49843483"
                           z3="6.27058"
                           zFract="0.28220432"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11864"
                           xFract="0.2510237"
                           y3="8.43934"
                           yFract="0.9999218"
                           z3="4.20815"
                           zFract="0.18938569"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13881"
                           xFract="0.25341351"
                           y3="6.32427"
                           yFract="0.74932109"
                           z3="6.39722"
                           zFract="0.28790369"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1929"
                           xFract="0.4967891"
                           y3="2.06702"
                           yFract="0.24490758"
                           z3="8.6102"
                           zFract="0.38749775"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22622"
                           xFract="0.50073697"
                           y3="6.33716"
                           yFract="0.75084834"
                           z3="4.1833"
                           zFract="0.18826733"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3162"
                           xFract="0.74836493"
                           y3="4.24068"
                           yFract="0.50245024"
                           z3="4.23245"
                           zFract="0.1904793"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.16416"
                           xFract="0.25641706"
                           y3="2.09333"
                           yFract="0.24802488"
                           z3="6.36559"
                           zFract="0.2864802"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.16816"
                           xFract="0.73082464"
                           y3="4.20423"
                           yFract="0.49813152"
                           z3="8.43895"
                           zFract="0.37979073"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.26954"
                           xFract="0.74283649"
                           y3="-0.00299"
                           yFract="-0.00035427"
                           z3="8.48736"
                           zFract="0.3819694"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00755"
                           xFract="0.00089455"
                           y3="8.43882"
                           yFract="0.99986019"
                           z3="6.35986"
                           zFract="0.28622232"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0065"
                           xFract="0.00077014"
                           y3="2.12742"
                           yFract="0.25206398"
                           z3="4.24402"
                           zFract="0.1910"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00353"
                           xFract="-0.00041825"
                           y3="6.39525"
                           yFract="0.75773104"
                           z3="8.40492"
                           zFract="0.37825923"/>
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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="8.3748"
                           xFract="0.99227488"
                           y3="2.19216"
                           yFract="0.2597346"
                           z3="6.47277"
                           zFract="0.29130378"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24963863"
                           y3="0.04388"
                           yFract="0.00519905"
                           z3="6.38363"
                           zFract="0.28729208"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.98221801"
                           y3="8.42563"
                           yFract="0.99829739"
                           z3="4.30647"
                           zFract="0.19381053"/>
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                           xFract="-0.00484834"
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                     <bond atomRefs2="a35 a57" order="S"/>
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                     <bond atomRefs2="a37 a61" 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.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.04854"
                           xFract="0.00575118"
                           y3="4.30936"
                           yFract="0.51058768"
                           z3="10.10614"
                           zFract="0.45482178"/>
                     <atom elementType="Ni"
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                           x3="4.19268"
                           xFract="0.49676303"
                           y3="6.32799"
                           yFract="0.74976185"
                           z3="8.48573"
                           zFract="0.38189604"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.15142"
                           xFract="0.25490758"
                           y3="0.00853"
                           yFract="0.00101066"
                           z3="8.47231"
                           zFract="0.38129208"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.17875"
                           xFract="0.49511256"
                           y3="4.23489"
                           yFract="0.50176422"
                           z3="6.32144"
                           zFract="0.28449325"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22873"
                           xFract="0.50103436"
                           y3="2.11152"
                           yFract="0.25018009"
                           z3="4.20878"
                           zFract="0.18941404"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33576"
                           xFract="0.75068246"
                           y3="0.01657"
                           yFract="0.00196327"
                           z3="4.2358"
                           zFract="0.19063006"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2094"
                           xFract="0.49874408"
                           y3="8.41736"
                           yFract="0.99731754"
                           z3="6.34167"
                           zFract="0.28540369"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01855"
                           xFract="0.00219787"
                           y3="2.04253"
                           yFract="0.24200592"
                           z3="8.50028"
                           zFract="0.38255086"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.18311"
                           xFract="0.25866232"
                           y3="4.21191"
                           yFract="0.49904147"
                           z3="8.41561"
                           zFract="0.37874032"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09919"
                           xFract="0.24871919"
                           y3="4.23395"
                           yFract="0.50165284"
                           z3="4.28139"
                           zFract="0.19268182"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26769"
                           xFract="0.7426173"
                           y3="6.32825"
                           yFract="0.74979265"
                           z3="6.30829"
                           zFract="0.28390144"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00254"
                           xFract="0.00030095"
                           y3="6.34576"
                           yFract="0.7518673"
                           z3="4.23786"
                           zFract="0.19072277"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27645"
                           xFract="0.74365521"
                           y3="2.11034"
                           yFract="0.25004028"
                           z3="6.34775"
                           zFract="0.28567732"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.35979"
                           xFract="0.99049645"
                           y3="4.20934"
                           yFract="0.49873697"
                           z3="6.28534"
                           zFract="0.28286859"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11824"
                           xFract="0.2509763"
                           y3="8.43986"
                           yFract="0.99998341"
                           z3="4.20816"
                           zFract="0.18938614"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1376"
                           xFract="0.25327014"
                           y3="6.32351"
                           yFract="0.74923104"
                           z3="6.39849"
                           zFract="0.28796085"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19129"
                           xFract="0.49659834"
                           y3="2.06664"
                           yFract="0.24486256"
                           z3="8.6085"
                           zFract="0.38742124"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22605"
                           xFract="0.50071682"
                           y3="6.33691"
                           yFract="0.75081872"
                           z3="4.18261"
                           zFract="0.18823627"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31628"
                           xFract="0.74837441"
                           y3="4.2399"
                           yFract="0.50235782"
                           z3="4.23495"
                           zFract="0.19059181"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15881"
                           xFract="0.25578318"
                           y3="2.09483"
                           yFract="0.24820261"
                           z3="6.37055"
                           zFract="0.28670342"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.1719"
                           xFract="0.73126777"
                           y3="4.20147"
                           yFract="0.4978045"
                           z3="8.44237"
                           zFract="0.37994464"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.26835"
                           xFract="0.7426955"
                           y3="-0.0039"
                           yFract="-0.00046209"
                           z3="8.48495"
                           zFract="0.38186094"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00794"
                           xFract="0.00094076"
                           y3="8.43938"
                           yFract="0.99992654"
                           z3="6.36381"
                           zFract="0.28640009"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00695"
                           xFract="0.00082346"
                           y3="2.12799"
                           yFract="0.25213152"
                           z3="4.24835"
                           zFract="0.19119487"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00503"
                           xFract="-0.00059597"
                           y3="6.39201"
                           yFract="0.75734716"
                           z3="8.41345"
                           zFract="0.37864311"/>
                     <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="8.37209"
                           xFract="0.99195379"
                           y3="2.19361"
                           yFract="0.2599064"
                           z3="6.4739"
                           zFract="0.29135464"/>
                     <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="2.10901"
                           xFract="0.2498827"
                           y3="0.04489"
                           yFract="0.00531872"
                           z3="6.38255"
                           zFract="0.28724347"/>
                     <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="8.2909"
                           xFract="0.98233412"
                           y3="8.42474"
                           yFract="0.99819194"
                           z3="4.31337"
                           zFract="0.19412106"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0462"
                           xFract="-0.00547393"
                           y3="-0.00991"
                           yFract="-0.00117417"
                           z3="8.56098"
                           zFract="0.38528263"/>
                     <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="2.0931"
                           xFract="0.24799763"
                           y3="2.09917"
                           yFract="0.24871682"
                           z3="4.19986"
                           zFract="0.1890126"/>
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                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a71" 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>
                     <atom elementType="H"
                           id="a1"
                           x3="0.04865"
                           xFract="0.00576422"
                           y3="4.30955"
                           yFract="0.51061019"
                           z3="10.10936"
                           zFract="0.4549667"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.1926"
                           xFract="0.49675355"
                           y3="6.32815"
                           yFract="0.74978081"
                           z3="8.48595"
                           zFract="0.38190594"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.15183"
                           xFract="0.25495616"
                           y3="0.00839"
                           yFract="0.00099408"
                           z3="8.47243"
                           zFract="0.38129748"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.17888"
                           xFract="0.49512796"
                           y3="4.23495"
                           yFract="0.50177133"
                           z3="6.32194"
                           zFract="0.28451575"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22855"
                           xFract="0.50101303"
                           y3="2.11158"
                           yFract="0.2501872"
                           z3="4.20879"
                           zFract="0.18941449"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33584"
                           xFract="0.75069194"
                           y3="0.01665"
                           yFract="0.00197275"
                           z3="4.23597"
                           zFract="0.19063771"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20921"
                           xFract="0.49872156"
                           y3="8.41739"
                           yFract="0.99732109"
                           z3="6.3414"
                           zFract="0.28539154"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01837"
                           xFract="0.00217654"
                           y3="2.04243"
                           yFract="0.24199408"
                           z3="8.50062"
                           zFract="0.38256616"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.18272"
                           xFract="0.25861611"
                           y3="4.21194"
                           yFract="0.49904502"
                           z3="8.41565"
                           zFract="0.37874212"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0987"
                           xFract="0.24866114"
                           y3="4.23401"
                           yFract="0.50165995"
                           z3="4.28118"
                           zFract="0.19267237"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26748"
                           xFract="0.74259242"
                           y3="6.32824"
                           yFract="0.74979147"
                           z3="6.30856"
                           zFract="0.28391359"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0026"
                           xFract="0.00030806"
                           y3="6.34545"
                           yFract="0.75183057"
                           z3="4.23812"
                           zFract="0.19073447"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27612"
                           xFract="0.74361611"
                           y3="2.11041"
                           yFract="0.25004858"
                           z3="6.34793"
                           zFract="0.28568542"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.35963"
                           xFract="0.99047749"
                           y3="4.20977"
                           yFract="0.49878791"
                           z3="6.28616"
                           zFract="0.28290549"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11824"
                           xFract="0.2509763"
                           y3="8.43985"
                           yFract="0.99998223"
                           z3="4.20813"
                           zFract="0.18938479"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13723"
                           xFract="0.2532263"
                           y3="6.32352"
                           yFract="0.74923223"
                           z3="6.39904"
                           zFract="0.2879856"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19112"
                           xFract="0.4965782"
                           y3="2.06656"
                           yFract="0.24485308"
                           z3="8.60856"
                           zFract="0.38742394"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22597"
                           xFract="0.50070735"
                           y3="6.33692"
                           yFract="0.75081991"
                           z3="4.18275"
                           zFract="0.18824257"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31657"
                           xFract="0.74840877"
                           y3="4.23981"
                           yFract="0.50234716"
                           z3="4.23469"
                           zFract="0.19058011"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15852"
                           xFract="0.25574882"
                           y3="2.09485"
                           yFract="0.24820498"
                           z3="6.37102"
                           zFract="0.28672457"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.17213"
                           xFract="0.73129502"
                           y3="4.20149"
                           yFract="0.49780687"
                           z3="8.44256"
                           zFract="0.3799532"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.2680"
                           xFract="0.74265403"
                           y3="-0.00395"
                           yFract="-0.00046801"
                           z3="8.48493"
                           zFract="0.38186004"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00799"
                           xFract="0.00094668"
                           y3="8.43915"
                           yFract="0.99989929"
                           z3="6.36457"
                           zFract="0.28643429"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00694"
                           xFract="0.00082227"
                           y3="2.12822"
                           yFract="0.25215877"
                           z3="4.24838"
                           zFract="0.19119622"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00513"
                           xFract="-0.00060782"
                           y3="6.39217"
                           yFract="0.75736611"
                           z3="8.41393"
                           zFract="0.37866472"/>
                     <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="8.37207"
                           xFract="0.99195142"
                           y3="2.19388"
                           yFract="0.25993839"
                           z3="6.47456"
                           zFract="0.29138434"/>
                     <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="2.10916"
                           xFract="0.24990047"
                           y3="0.04505"
                           yFract="0.00533768"
                           z3="6.38259"
                           zFract="0.28724527"/>
                     <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="8.29104"
                           xFract="0.98235071"
                           y3="8.42468"
                           yFract="0.99818483"
                           z3="4.31351"
                           zFract="0.19412736"/>
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                           id="a48"
                           x3="-0.04625"
                           xFract="-0.00547986"
                           y3="-0.01018"
                           yFract="-0.00120616"
                           z3="8.56134"
                           zFract="0.38529883"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24799645"
                           y3="2.09944"
                           yFract="0.24874882"
                           z3="4.20005"
                           zFract="0.18902115"/>
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                           yFract="0.25089455"
                           z3="8.5757"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.25091351"
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                           y3="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.35">
                  <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="0.00612441"
                           y3="4.3103"
                           yFract="0.51069905"
                           z3="10.11978"
                           zFract="0.45543564"/>
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                           xFract="0.49679384"
                           y3="6.32816"
                           yFract="0.74978199"
                           z3="8.48588"
                           zFract="0.38190279"/>
                     <atom elementType="Ni"
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                           x3="2.15476"
                           xFract="0.25530332"
                           y3="0.00812"
                           yFract="0.00096209"
                           z3="8.47243"
                           zFract="0.38129748"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.17846"
                           xFract="0.4950782"
                           y3="4.23466"
                           yFract="0.50173697"
                           z3="6.32126"
                           zFract="0.28448515"/>
                     <atom elementType="Ni"
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                           x3="4.22713"
                           xFract="0.50084479"
                           y3="2.11202"
                           yFract="0.25023934"
                           z3="4.20901"
                           zFract="0.18942439"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33634"
                           xFract="0.75075118"
                           y3="0.01721"
                           yFract="0.0020391"
                           z3="4.23798"
                           zFract="0.19072817"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20973"
                           xFract="0.49878318"
                           y3="8.4183"
                           yFract="0.99742891"
                           z3="6.34075"
                           zFract="0.28536229"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0164"
                           xFract="0.00194313"
                           y3="2.0417"
                           yFract="0.24190758"
                           z3="8.5054"
                           zFract="0.38278128"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1789"
                           xFract="0.25816351"
                           y3="4.21058"
                           yFract="0.49888389"
                           z3="8.41901"
                           zFract="0.37889334"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09557"
                           xFract="0.24829028"
                           y3="4.23403"
                           yFract="0.50166232"
                           z3="4.28374"
                           zFract="0.19278758"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26704"
                           xFract="0.74254028"
                           y3="6.32718"
                           yFract="0.74966588"
                           z3="6.3083"
                           zFract="0.28390189"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00285"
                           xFract="0.00033768"
                           y3="6.34456"
                           yFract="0.75172512"
                           z3="4.24102"
                           zFract="0.19086499"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.27504"
                           xFract="0.74348815"
                           y3="2.11193"
                           yFract="0.25022867"
                           z3="6.34987"
                           zFract="0.28577273"/>
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                           id="a22"
                           x3="8.35753"
                           xFract="0.99022867"
                           y3="4.21173"
                           yFract="0.49902014"
                           z3="6.29426"
                           zFract="0.28327003"/>
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                           id="a23"
                           x3="2.11805"
                           xFract="0.25095379"
                           y3="0.00006"
                           yFract="0.00000711"
                           z3="4.20808"
                           zFract="0.18938254"/>
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                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.13598"
                           xFract="0.2530782"
                           y3="6.3232"
                           yFract="0.74919431"
                           z3="6.40069"
                           zFract="0.28805986"/>
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                           x3="4.19006"
                           xFract="0.49645261"
                           y3="2.06624"
                           yFract="0.24481517"
                           z3="8.60792"
                           zFract="0.38739514"/>
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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="a28"
                           x3="4.22575"
                           xFract="0.50068128"
                           y3="6.33683"
                           yFract="0.75080924"
                           z3="4.1827"
                           zFract="0.18824032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.31719"
                           xFract="0.74848223"
                           y3="4.23929"
                           yFract="0.50228555"
                           z3="4.23528"
                           zFract="0.19060666"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1556"
                           xFract="0.25540284"
                           y3="2.09554"
                           yFract="0.24828673"
                           z3="6.37412"
                           zFract="0.28686409"/>
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                           id="a33"
                           x3="6.17423"
                           xFract="0.73154384"
                           y3="4.20031"
                           yFract="0.49766706"
                           z3="8.44445"
                           zFract="0.38003825"/>
                     <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="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.26679"
                           xFract="0.74251066"
                           y3="-0.00446"
                           yFract="-0.00052844"
                           z3="8.48383"
                           zFract="0.38181053"/>
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                           xFract="0.00097749"
                           y3="8.43894"
                           yFract="0.99987441"
                           z3="6.36777"
                           zFract="0.28657831"/>
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                           id="a39"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0071"
                           xFract="0.00084123"
                           y3="2.12892"
                           yFract="0.25224171"
                           z3="4.25035"
                           zFract="0.19128488"/>
                     <atom elementType="Zn"
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                           x3="-0.00598"
                           xFract="-0.00070853"
                           y3="6.39105"
                           yFract="0.75723341"
                           z3="8.41864"
                           zFract="0.37887669"/>
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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="0.99180569"
                           y3="2.19506"
                           yFract="0.2600782"
                           z3="6.47635"
                           zFract="0.2914649"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
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                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a71" 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.37">
                  <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="0.05265"
                           xFract="0.00623815"
                           y3="4.31014"
                           yFract="0.51068009"
                           z3="10.11967"
                           zFract="0.45543069"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.19277"
                           xFract="0.4967737"
                           y3="6.32809"
                           yFract="0.7497737"
                           z3="8.48626"
                           zFract="0.38191989"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.15531"
                           xFract="0.25536848"
                           y3="0.00783"
                           yFract="0.00092773"
                           z3="8.47272"
                           zFract="0.38131053"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.17857"
                           xFract="0.49509123"
                           y3="4.23477"
                           yFract="0.50175"
                           z3="6.32237"
                           zFract="0.2845351"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22692"
                           xFract="0.50081991"
                           y3="2.11212"
                           yFract="0.25025118"
                           z3="4.20903"
                           zFract="0.18942529"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33635"
                           xFract="0.75075237"
                           y3="0.01731"
                           yFract="0.00205095"
                           z3="4.23808"
                           zFract="0.19073267"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20928"
                           xFract="0.49872986"
                           y3="8.41834"
                           yFract="0.99743365"
                           z3="6.34037"
                           zFract="0.28534518"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01612"
                           xFract="0.00190995"
                           y3="2.04128"
                           yFract="0.24185782"
                           z3="8.50583"
                           zFract="0.38280063"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.17896"
                           xFract="0.25817062"
                           y3="4.21074"
                           yFract="0.49890284"
                           z3="8.41909"
                           zFract="0.37889694"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09502"
                           xFract="0.24822512"
                           y3="4.23413"
                           yFract="0.50167417"
                           z3="4.28342"
                           zFract="0.19277318"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26659"
                           xFract="0.74248697"
                           y3="6.32723"
                           yFract="0.7496718"
                           z3="6.30874"
                           zFract="0.28392169"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00284"
                           xFract="0.00033649"
                           y3="6.34417"
                           yFract="0.75167891"
                           z3="4.24129"
                           zFract="0.19087714"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27448"
                           xFract="0.7434218"
                           y3="2.11199"
                           yFract="0.25023578"
                           z3="6.35003"
                           zFract="0.28577993"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.35728"
                           xFract="0.99019905"
                           y3="4.21217"
                           yFract="0.49907227"
                           z3="6.29542"
                           zFract="0.28332223"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11799"
                           xFract="0.25094668"
                           y3="0.00006"
                           yFract="0.00000711"
                           z3="4.20811"
                           zFract="0.18938389"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13541"
                           xFract="0.25301066"
                           y3="6.32326"
                           yFract="0.74920142"
                           z3="6.40143"
                           zFract="0.28809316"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1898"
                           xFract="0.4964218"
                           y3="2.06623"
                           yFract="0.24481398"
                           z3="8.60809"
                           zFract="0.38740279"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2256"
                           xFract="0.50066351"
                           y3="6.33684"
                           yFract="0.75081043"
                           z3="4.18301"
                           zFract="0.18825428"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31769"
                           xFract="0.74854147"
                           y3="4.23914"
                           yFract="0.50226777"
                           z3="4.23483"
                           zFract="0.19058641"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15521"
                           xFract="0.25535664"
                           y3="2.09556"
                           yFract="0.2482891"
                           z3="6.37479"
                           zFract="0.28689424"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.1742"
                           xFract="0.73154028"
                           y3="4.20055"
                           yFract="0.4976955"
                           z3="8.44475"
                           zFract="0.38005176"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.26624"
                           xFract="0.7424455"
                           y3="-0.00464"
                           yFract="-0.00054976"
                           z3="8.4839"
                           zFract="0.38181368"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00834"
                           xFract="0.00098815"
                           y3="8.43854"
                           yFract="0.99982701"
                           z3="6.36895"
                           zFract="0.28663141"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00697"
                           xFract="0.00082583"
                           y3="2.12926"
                           yFract="0.25228199"
                           z3="4.2504"
                           zFract="0.19128713"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00618"
                           xFract="-0.00073223"
                           y3="6.39128"
                           yFract="0.75726066"
                           z3="8.41932"
                           zFract="0.37890729"/>
                     <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="8.37081"
                           xFract="0.99180213"
                           y3="2.19567"
                           yFract="0.26015047"
                           z3="6.4778"
                           zFract="0.29153015"/>
                     <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="2.11052"
                           xFract="0.25006161"
                           y3="0.04597"
                           yFract="0.00544668"
                           z3="6.38225"
                           zFract="0.28722997"/>
                     <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="8.29199"
                           xFract="0.98246327"
                           y3="8.4242"
                           yFract="0.99812796"
                           z3="4.31729"
                           zFract="0.19429748"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00578673"
                           y3="-0.01288"
                           yFract="-0.00152607"
                           z3="8.56388"
                           zFract="0.38541314"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24786848"
                           y3="2.10168"
                           yFract="0.24901422"
                           z3="4.20165"
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                           xFract="0.25364218"
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                           yFract="0.25076422"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.50196445"
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                           yFract="0.25082464"
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                           zFract="0.27860936"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.74643839"
                           y3="0.0066"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.01959716"
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                           xFract="0.49939336"
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                           yFract="0.97842417"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75395261"
                           y3="1.99444"
                           yFract="0.23630806"
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                           xFract="0.74533057"
                           y3="2.17394"
                           yFract="0.25757583"
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                           zFract="0.38430378"/>
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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="0.98389218"
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                           yFract="0.73880687"
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                           zFract="0.28738794"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                     <atom elementType="O"
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                           x3="2.09915"
                           xFract="0.24871445"
                           y3="4.17797"
                           yFract="0.49502014"
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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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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.38">
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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="0.00672867"
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                           z3="10.12357"
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                           yFract="0.74975"
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                           y3="0.00686"
                           yFract="0.0008128"
                           z3="8.47357"
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                           xFract="0.49510782"
                           y3="4.23499"
                           yFract="0.50177607"
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                           z3="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           yFract="0.00211256"
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                           y3="8.41885"
                           yFract="0.99749408"
                           z3="6.33896"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0145"
                           xFract="0.00171801"
                           y3="2.03973"
                           yFract="0.24167417"
                           z3="8.50907"
                           zFract="0.38294644"/>
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                           y3="4.21069"
                           yFract="0.49889692"
                           z3="8.4207"
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                           xFract="0.24787915"
                           y3="4.23446"
                           yFract="0.50171327"
                           z3="4.28351"
                           zFract="0.19277723"/>
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                           xFract="0.74230687"
                           y3="6.32692"
                           yFract="0.74963507"
                           z3="6.30995"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="6.34261"
                           yFract="0.75149408"
                           z3="4.24329"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.2200"
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                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.11279"
                           yFract="0.25033057"
                           z3="6.35129"
                           zFract="0.28583663"/>
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                           y3="4.2143"
                           yFract="0.49932464"
                           z3="6.3022"
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                           y3="0.00015"
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                           yFract="0.7492109"
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                           y3="2.06606"
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                           z3="8.60832"
                           zFract="0.38741314"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.50060071"
                           y3="6.33685"
                           yFract="0.75081161"
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                           zFract="0.18829523"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.23847"
                           yFract="0.50218839"
                           z3="4.2337"
                           zFract="0.19053555"/>
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                           xFract="0.25507938"
                           y3="2.09589"
                           yFract="0.2483282"
                           z3="6.37806"
                           zFract="0.2870414"/>
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                           xFract="0.73163152"
                           y3="4.2008"
                           yFract="0.49772512"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
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                     <bond atomRefs2="a37 a61" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
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                     <bond atomRefs2="a40 a50" order="S"/>
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                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 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.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.06173"
                           xFract="0.00731398"
                           y3="4.30973"
                           yFract="0.51063152"
                           z3="10.12824"
                           zFract="0.45581638"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.19201"
                           xFract="0.49668365"
                           y3="6.32765"
                           yFract="0.74972156"
                           z3="8.48872"
                           zFract="0.3820306"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.16155"
                           xFract="0.25610782"
                           y3="0.0057"
                           yFract="0.00067536"
                           z3="8.4746"
                           zFract="0.38139514"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.17888"
                           xFract="0.49512796"
                           y3="4.23525"
                           yFract="0.50180687"
                           z3="6.32912"
                           zFract="0.28483888"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22422"
                           xFract="0.5005"
                           y3="2.11319"
                           yFract="0.25037796"
                           z3="4.20931"
                           zFract="0.18943789"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33683"
                           xFract="0.75080924"
                           y3="0.01845"
                           yFract="0.00218602"
                           z3="4.24052"
                           zFract="0.19084248"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20678"
                           xFract="0.49843365"
                           y3="8.41945"
                           yFract="0.99756517"
                           z3="6.33728"
                           zFract="0.28520612"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01256"
                           xFract="0.00148815"
                           y3="2.03788"
                           yFract="0.24145498"
                           z3="8.51294"
                           zFract="0.38312061"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1760"
                           xFract="0.25781991"
                           y3="4.21064"
                           yFract="0.498891"
                           z3="8.42262"
                           zFract="0.37905581"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0886"
                           xFract="0.24746445"
                           y3="4.23486"
                           yFract="0.50176066"
                           z3="4.28362"
                           zFract="0.19278218"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26326"
                           xFract="0.74209242"
                           y3="6.32657"
                           yFract="0.7495936"
                           z3="6.3114"
                           zFract="0.2840414"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00302"
                           xFract="0.00035782"
                           y3="6.34075"
                           yFract="0.7512737"
                           z3="4.24568"
                           zFract="0.19107471"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.26978"
                           xFract="0.74286493"
                           y3="2.11375"
                           yFract="0.25044431"
                           z3="6.35281"
                           zFract="0.28590504"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.35377"
                           xFract="0.98978318"
                           y3="4.21684"
                           yFract="0.49962559"
                           z3="6.31032"
                           zFract="0.2839928"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11743"
                           xFract="0.25088033"
                           y3="0.00026"
                           yFract="0.00003081"
                           z3="4.20823"
                           zFract="0.18938929"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13055"
                           xFract="0.25243483"
                           y3="6.32342"
                           yFract="0.74922038"
                           z3="6.40778"
                           zFract="0.28837894"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18712"
                           xFract="0.49610427"
                           y3="2.06586"
                           yFract="0.24477014"
                           z3="8.60859"
                           zFract="0.38742529"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22444"
                           xFract="0.50052607"
                           y3="6.33686"
                           yFract="0.7508128"
                           z3="4.1850"
                           zFract="0.18834383"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.32153"
                           xFract="0.74899645"
                           y3="4.23767"
                           yFract="0.5020936"
                           z3="4.23235"
                           zFract="0.1904748"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15007"
                           xFract="0.25474763"
                           y3="2.09629"
                           yFract="0.24837559"
                           z3="6.38196"
                           zFract="0.28721692"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.17588"
                           xFract="0.73173934"
                           y3="4.20109"
                           yFract="0.49775948"
                           z3="8.44842"
                           zFract="0.38021692"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.26155"
                           xFract="0.74188981"
                           y3="-0.00629"
                           yFract="-0.00074526"
                           z3="8.4834"
                           zFract="0.38179118"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00916"
                           xFract="0.00108531"
                           y3="8.43575"
                           yFract="0.99949645"
                           z3="6.37959"
                           zFract="0.28711026"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00625"
                           xFract="0.00074052"
                           y3="2.13208"
                           yFract="0.25261611"
                           z3="4.2525"
                           zFract="0.19138164"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00831"
                           xFract="-0.0009846"
                           y3="6.39179"
                           yFract="0.75732109"
                           z3="8.42798"
                           zFract="0.37929703"/>
                     <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="8.36949"
                           xFract="0.99164573"
                           y3="2.20076"
                           yFract="0.26075355"
                           z3="6.48894"
                           zFract="0.2920315"/>
                     <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="2.11258"
                           xFract="0.25030569"
                           y3="0.04777"
                           yFract="0.00565995"
                           z3="6.38225"
                           zFract="0.28722997"/>
                     <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="8.29418"
                           xFract="0.98272275"
                           y3="8.42388"
                           yFract="0.99809005"
                           z3="4.32325"
                           zFract="0.19456571"/>
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                           id="a48"
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                           xFract="-0.00617062"
                           y3="-0.01617"
                           yFract="-0.00191588"
                           z3="8.56912"
                           zFract="0.38564896"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2477109"
                           y3="2.10615"
                           yFract="0.24954384"
                           z3="4.20499"
                           zFract="0.18924347"/>
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                           x3="2.13947"
                           xFract="0.25349171"
                           y3="2.11328"
                           yFract="0.25038863"
                           z3="8.58413"
                           zFract="0.38632448"/>
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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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                           x3="4.2332"
                           xFract="0.50156398"
                           y3="2.11461"
                           yFract="0.25054621"
                           z3="6.19252"
                           zFract="0.27869127"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.7460936"
                           y3="0.00941"
                           yFract="0.00111493"
                           z3="6.38213"
                           zFract="0.28722457"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51967891"
                           y3="0.16408"
                           yFract="0.01944076"
                           z3="4.25266"
                           zFract="0.19138884"/>
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                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a71" 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="0.06624"
                           xFract="0.00784834"
                           y3="4.30964"
                           yFract="0.51062085"
                           z3="10.13722"
                           zFract="0.45622052"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.19117"
                           xFract="0.49658412"
                           y3="6.32665"
                           yFract="0.74960308"
                           z3="8.49144"
                           zFract="0.38215302"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.16295"
                           xFract="0.2562737"
                           y3="0.00468"
                           yFract="0.0005545"
                           z3="8.47661"
                           zFract="0.3814856"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.17824"
                           xFract="0.49505213"
                           y3="4.23543"
                           yFract="0.5018282"
                           z3="6.33386"
                           zFract="0.28505221"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22317"
                           xFract="0.50037559"
                           y3="2.11362"
                           yFract="0.25042891"
                           z3="4.20973"
                           zFract="0.1894568"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33707"
                           xFract="0.75083768"
                           y3="0.01861"
                           yFract="0.00220498"
                           z3="4.24061"
                           zFract="0.19084653"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20425"
                           xFract="0.49813389"
                           y3="8.41927"
                           yFract="0.99754384"
                           z3="6.33585"
                           zFract="0.28514176"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0115"
                           xFract="0.00136256"
                           y3="2.03561"
                           yFract="0.24118602"
                           z3="8.5159"
                           zFract="0.38325383"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.17765"
                           xFract="0.2580154"
                           y3="4.21141"
                           yFract="0.49898223"
                           z3="8.42405"
                           zFract="0.37912016"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08829"
                           xFract="0.24742773"
                           y3="4.23515"
                           yFract="0.50179502"
                           z3="4.28275"
                           zFract="0.19274302"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26104"
                           xFract="0.74182938"
                           y3="6.3272"
                           yFract="0.74966825"
                           z3="6.31358"
                           zFract="0.28413951"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0022"
                           xFract="0.00026066"
                           y3="6.34017"
                           yFract="0.75120498"
                           z3="4.24637"
                           zFract="0.19110576"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.26766"
                           xFract="0.74261374"
                           y3="2.11358"
                           yFract="0.25042417"
                           z3="6.35365"
                           zFract="0.28594284"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.35283"
                           xFract="0.9896718"
                           y3="4.2166"
                           yFract="0.49959716"
                           z3="6.31495"
                           zFract="0.28420117"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11659"
                           xFract="0.25078081"
                           y3="0.00057"
                           yFract="0.00006754"
                           z3="4.20865"
                           zFract="0.18940819"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1280"
                           xFract="0.2521327"
                           y3="6.32376"
                           yFract="0.74926066"
                           z3="6.40997"
                           zFract="0.2884775"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18593"
                           xFract="0.49596327"
                           y3="2.06605"
                           yFract="0.24479265"
                           z3="8.61035"
                           zFract="0.3875045"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22354"
                           xFract="0.50041943"
                           y3="6.33647"
                           yFract="0.75076659"
                           z3="4.18646"
                           zFract="0.18840954"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.32366"
                           xFract="0.74924882"
                           y3="4.23699"
                           yFract="0.50201303"
                           z3="4.23027"
                           zFract="0.19038119"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.14817"
                           xFract="0.25452251"
                           y3="2.09652"
                           yFract="0.24840284"
                           z3="6.38473"
                           zFract="0.28734158"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.17464"
                           xFract="0.73159242"
                           y3="4.20166"
                           yFract="0.49782701"
                           z3="8.45001"
                           zFract="0.38028848"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.25867"
                           xFract="0.74154858"
                           y3="-0.0070"
                           yFract="-0.00082938"
                           z3="8.48455"
                           zFract="0.38184293"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0091"
                           xFract="0.0010782"
                           y3="8.43404"
                           yFract="0.99929384"
                           z3="6.38441"
                           zFract="0.28732718"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00497"
                           xFract="0.00058886"
                           y3="2.1326"
                           yFract="0.25267773"
                           z3="4.25326"
                           zFract="0.19141584"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00963"
                           xFract="-0.001141"
                           y3="6.39244"
                           yFract="0.7573981"
                           z3="8.43158"
                           zFract="0.37945905"/>
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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="8.36902"
                           xFract="0.99159005"
                           y3="2.20503"
                           yFract="0.26125948"
                           z3="6.49633"
                           zFract="0.29236409"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11231"
                           xFract="0.2502737"
                           y3="0.04785"
                           yFract="0.00566943"
                           z3="6.38286"
                           zFract="0.28725743"/>
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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="0.98286848"
                           y3="8.42457"
                           yFract="0.9981718"
                           z3="4.32689"
                           zFract="0.19472952"/>
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                           x3="-0.05294"
                           xFract="-0.00627251"
                           y3="-0.01648"
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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.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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                           xFract="0.0080628"
                           y3="4.3094"
                           yFract="0.51059242"
                           z3="10.13833"
                           zFract="0.45627048"/>
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                           xFract="0.49654739"
                           y3="6.3263"
                           yFract="0.74956161"
                           z3="8.49257"
                           zFract="0.38220387"/>
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                           x3="2.16314"
                           xFract="0.25629621"
                           y3="0.00438"
                           yFract="0.00051896"
                           z3="8.47745"
                           zFract="0.3815234"/>
                     <atom elementType="Ni"
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                           x3="4.1779"
                           xFract="0.49501185"
                           y3="4.23546"
                           yFract="0.50183175"
                           z3="6.33543"
                           zFract="0.28512286"/>
                     <atom elementType="Ni"
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                           x3="4.22287"
                           xFract="0.50034005"
                           y3="2.11373"
                           yFract="0.25044194"
                           z3="4.20994"
                           zFract="0.18946625"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33714"
                           xFract="0.75084597"
                           y3="0.01863"
                           yFract="0.00220735"
                           z3="4.24056"
                           zFract="0.19084428"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20332"
                           xFract="0.4980237"
                           y3="8.4191"
                           yFract="0.9975237"
                           z3="6.33546"
                           zFract="0.28512421"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01125"
                           xFract="0.00133294"
                           y3="2.03486"
                           yFract="0.24109716"
                           z3="8.51693"
                           zFract="0.38330018"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.17847"
                           xFract="0.25811256"
                           y3="4.2117"
                           yFract="0.49901659"
                           z3="8.42454"
                           zFract="0.37914221"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08855"
                           xFract="0.24745853"
                           y3="4.23521"
                           yFract="0.50180213"
                           z3="4.28244"
                           zFract="0.19272907"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26028"
                           xFract="0.74173934"
                           y3="6.32751"
                           yFract="0.74970498"
                           z3="6.31439"
                           zFract="0.28417597"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00181"
                           xFract="0.00021445"
                           y3="6.34017"
                           yFract="0.75120498"
                           z3="4.24646"
                           zFract="0.19110981"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.26702"
                           xFract="0.74253791"
                           y3="2.11339"
                           yFract="0.25040166"
                           z3="6.35393"
                           zFract="0.28595545"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.35259"
                           xFract="0.98964336"
                           y3="4.21622"
                           yFract="0.49955213"
                           z3="6.31613"
                           zFract="0.28425428"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11622"
                           xFract="0.25073697"
                           y3="0.00071"
                           yFract="0.00008412"
                           z3="4.20884"
                           zFract="0.18941674"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12713"
                           xFract="0.25202962"
                           y3="6.32388"
                           yFract="0.74927488"
                           z3="6.41053"
                           zFract="0.2885027"/>
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                           id="a26"
                           x3="4.18555"
                           xFract="0.49591825"
                           y3="2.06613"
                           yFract="0.24480213"
                           z3="8.61117"
                           zFract="0.3875414"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22319"
                           xFract="0.50037796"
                           y3="6.33628"
                           yFract="0.75074408"
                           z3="4.18695"
                           zFract="0.18843159"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.32436"
                           xFract="0.74933175"
                           y3="4.23678"
                           yFract="0.50198815"
                           z3="4.22957"
                           zFract="0.19034968"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.14759"
                           xFract="0.25445379"
                           y3="2.09657"
                           yFract="0.24840877"
                           z3="6.38553"
                           zFract="0.28737759"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.17405"
                           xFract="0.73152251"
                           y3="4.20177"
                           yFract="0.49784005"
                           z3="8.45054"
                           zFract="0.38031233"/>
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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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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.25767"
                           xFract="0.74143009"
                           y3="-0.00719"
                           yFract="-0.0008519"
                           z3="8.48513"
                           zFract="0.38186904"/>
                     <atom elementType="Zn"
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                           x3="0.0090"
                           xFract="0.00106635"
                           y3="8.43347"
                           yFract="0.9992263"
                           z3="6.38587"
                           zFract="0.28739289"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00448"
                           xFract="0.00053081"
                           y3="2.1326"
                           yFract="0.25267773"
                           z3="4.2535"
                           zFract="0.19142664"/>
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                           id="a41"
                           x3="-0.01012"
                           xFract="-0.00119905"
                           y3="6.39263"
                           yFract="0.75742062"
                           z3="8.43274"
                           zFract="0.37951125"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.36885"
                           xFract="0.99156991"
                           y3="2.2067"
                           yFract="0.26145735"
                           z3="6.49897"
                           zFract="0.2924829"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25023697"
                           y3="0.04776"
                           yFract="0.00565877"
                           z3="6.38317"
                           zFract="0.28727138"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.98291943"
                           y3="8.42492"
                           yFract="0.99821327"
                           z3="4.32828"
                           zFract="0.19479208"/>
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                           xFract="-0.00630213"
                           y3="-0.01647"
                           yFract="-0.00195142"
                           z3="8.57292"
                           zFract="0.38581998"/>
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                           x3="2.1100"
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                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a71" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="0.07374"
                           xFract="0.00873697"
                           y3="4.30848"
                           yFract="0.51048341"
                           z3="10.13953"
                           zFract="0.45632448"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.19005"
                           xFract="0.49645142"
                           y3="6.32543"
                           yFract="0.74945853"
                           z3="8.49613"
                           zFract="0.38236409"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.16326"
                           xFract="0.25631043"
                           y3="0.00368"
                           yFract="0.00043602"
                           z3="8.48025"
                           zFract="0.38164941"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.17669"
                           xFract="0.49486848"
                           y3="4.23549"
                           yFract="0.50183531"
                           z3="6.33956"
                           zFract="0.28530873"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22202"
                           xFract="0.50023934"
                           y3="2.11402"
                           yFract="0.2504763"
                           z3="4.21078"
                           zFract="0.18950405"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3373"
                           xFract="0.75086493"
                           y3="0.01864"
                           yFract="0.00220853"
                           z3="4.24052"
                           zFract="0.19084248"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20068"
                           xFract="0.4977109"
                           y3="8.41839"
                           yFract="0.99743957"
                           z3="6.33455"
                           zFract="0.28508326"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01067"
                           xFract="0.00126422"
                           y3="2.03296"
                           yFract="0.24087204"
                           z3="8.52029"
                           zFract="0.3834514"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.18078"
                           xFract="0.25838626"
                           y3="4.21242"
                           yFract="0.4991019"
                           z3="8.42613"
                           zFract="0.37921377"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08965"
                           xFract="0.24758886"
                           y3="4.23526"
                           yFract="0.50180806"
                           z3="4.28171"
                           zFract="0.19269622"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25819"
                           xFract="0.74149171"
                           y3="6.32841"
                           yFract="0.74981161"
                           z3="6.31681"
                           zFract="0.28428488"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00047"
                           xFract="0.00005569"
                           y3="6.34044"
                           yFract="0.75123697"
                           z3="4.24667"
                           zFract="0.19111926"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.26538"
                           xFract="0.7423436"
                           y3="2.11272"
                           yFract="0.25032227"
                           z3="6.35497"
                           zFract="0.28600225"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.35196"
                           xFract="0.98956872"
                           y3="4.21494"
                           yFract="0.49940047"
                           z3="6.31908"
                           zFract="0.28438704"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11499"
                           xFract="0.25059123"
                           y3="0.00119"
                           yFract="0.000141"
                           z3="4.2095"
                           zFract="0.18944644"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12462"
                           xFract="0.25173223"
                           y3="6.32416"
                           yFract="0.74930806"
                           z3="6.41198"
                           zFract="0.28856796"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18442"
                           xFract="0.49578436"
                           y3="2.06628"
                           yFract="0.24481991"
                           z3="8.61395"
                           zFract="0.38766652"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22212"
                           xFract="0.50025118"
                           y3="6.3356"
                           yFract="0.75066351"
                           z3="4.18826"
                           zFract="0.18849055"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.32622"
                           xFract="0.74955213"
                           y3="4.2362"
                           yFract="0.50191943"
                           z3="4.22777"
                           zFract="0.19026868"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.14586"
                           xFract="0.25424882"
                           y3="2.09664"
                           yFract="0.24841706"
                           z3="6.38769"
                           zFract="0.2874748"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.17239"
                           xFract="0.73132583"
                           y3="4.2017"
                           yFract="0.49783175"
                           z3="8.45219"
                           zFract="0.38038659"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.25482"
                           xFract="0.74109242"
                           y3="-0.00756"
                           yFract="-0.00089573"
                           z3="8.48717"
                           zFract="0.38196085"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00854"
                           xFract="0.00101185"
                           y3="8.43193"
                           yFract="0.99904384"
                           z3="6.38987"
                           zFract="0.28757291"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00305"
                           xFract="0.00036137"
                           y3="2.1323"
                           yFract="0.25264218"
                           z3="4.25431"
                           zFract="0.1914631"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.01168"
                           xFract="-0.00138389"
                           y3="6.39299"
                           yFract="0.75746327"
                           z3="8.43628"
                           zFract="0.37967057"/>
                     <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="8.36826"
                           xFract="0.9915"
                           y3="2.21156"
                           yFract="0.26203318"
                           z3="6.50638"
                           zFract="0.29281638"/>
                     <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="2.11067"
                           xFract="0.25007938"
                           y3="0.04732"
                           yFract="0.00560664"
                           z3="6.38414"
                           zFract="0.28731503"/>
                     <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="8.2971"
                           xFract="0.98306872"
                           y3="8.42606"
                           yFract="0.99834834"
                           z3="4.33251"
                           zFract="0.19498245"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.05399"
                           xFract="-0.00639692"
                           y3="-0.01638"
                           yFract="-0.00194076"
                           z3="8.57575"
                           zFract="0.38594734"/>
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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="0.24749289"
                           y3="2.11067"
                           yFract="0.25007938"
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                           zFract="0.18937309"/>
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                           xFract="0.25299289"
                           y3="2.10857"
                           yFract="0.24983057"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50087915"
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                           yFract="0.2502737"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.00954"
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                           xFract="0.2500"
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                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a57" 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.46">
                  <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="0.00876066"
                           y3="4.3083"
                           yFract="0.51046209"
                           z3="10.13776"
                           zFract="0.45624482"/>
                     <atom elementType="Ni"
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                           xFract="0.49646327"
                           y3="6.32559"
                           yFract="0.74947749"
                           z3="8.49627"
                           zFract="0.38237039"/>
                     <atom elementType="Ni"
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                           x3="2.16288"
                           xFract="0.2562654"
                           y3="0.00382"
                           yFract="0.00045261"
                           z3="8.48048"
                           zFract="0.38165977"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.17656"
                           xFract="0.49485308"
                           y3="4.23543"
                           yFract="0.5018282"
                           z3="6.33908"
                           zFract="0.28528713"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22207"
                           xFract="0.50024526"
                           y3="2.11397"
                           yFract="0.25047038"
                           z3="4.21095"
                           zFract="0.1895117"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33725"
                           xFract="0.750859"
                           y3="0.01862"
                           yFract="0.00220616"
                           z3="4.24063"
                           zFract="0.19084743"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20081"
                           xFract="0.4977263"
                           y3="8.41825"
                           yFract="0.99742299"
                           z3="6.33476"
                           zFract="0.28509271"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0108"
                           xFract="0.00127962"
                           y3="2.03325"
                           yFract="0.2409064"
                           z3="8.52054"
                           zFract="0.38346265"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.18063"
                           xFract="0.25836848"
                           y3="4.21228"
                           yFract="0.49908531"
                           z3="8.42623"
                           zFract="0.37921827"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08989"
                           xFract="0.2476173"
                           y3="4.23516"
                           yFract="0.50179621"
                           z3="4.28187"
                           zFract="0.19270342"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25834"
                           xFract="0.74150948"
                           y3="6.32839"
                           yFract="0.74980924"
                           z3="6.3168"
                           zFract="0.28428443"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00035"
                           xFract="0.00004147"
                           y3="6.34067"
                           yFract="0.75126422"
                           z3="4.24662"
                           zFract="0.19111701"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.26558"
                           xFract="0.7423673"
                           y3="2.11263"
                           yFract="0.25031161"
                           z3="6.35512"
                           zFract="0.286009"/>
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                           id="a22"
                           x3="8.35201"
                           xFract="0.98957464"
                           y3="4.21483"
                           yFract="0.49938744"
                           z3="6.31858"
                           zFract="0.28436454"/>
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                           id="a23"
                           x3="2.11489"
                           xFract="0.25057938"
                           y3="0.00122"
                           yFract="0.00014455"
                           z3="4.20958"
                           zFract="0.18945005"/>
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                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
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                           xFract="0.25173934"
                           y3="6.32411"
                           yFract="0.74930213"
                           z3="6.41177"
                           zFract="0.28855851"/>
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                           id="a26"
                           x3="4.18444"
                           xFract="0.49578673"
                           y3="2.06621"
                           yFract="0.24481161"
                           z3="8.61422"
                           zFract="0.38767867"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="4.22209"
                           xFract="0.50024763"
                           y3="6.33552"
                           yFract="0.75065403"
                           z3="4.18813"
                           zFract="0.1884847"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.32603"
                           xFract="0.74952962"
                           y3="4.23626"
                           yFract="0.50192654"
                           z3="4.22803"
                           zFract="0.19028038"/>
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                           id="a32"
                           x3="2.14587"
                           xFract="0.25425"
                           y3="2.09656"
                           yFract="0.24840758"
                           z3="6.38749"
                           zFract="0.2874658"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.17247"
                           xFract="0.73133531"
                           y3="4.20138"
                           yFract="0.49779384"
                           z3="8.45223"
                           zFract="0.38038839"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="6.25493"
                           xFract="0.74110545"
                           y3="-0.00741"
                           yFract="-0.00087796"
                           z3="8.48741"
                           zFract="0.38197165"/>
                     <atom elementType="Zn"
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                           x3="0.0084"
                           xFract="0.00099526"
                           y3="8.43205"
                           yFract="0.99905806"
                           z3="6.38955"
                           zFract="0.28755851"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00036848"
                           y3="2.13205"
                           yFract="0.25261256"
                           z3="4.25436"
                           zFract="0.19146535"/>
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                           id="a41"
                           x3="-0.01175"
                           xFract="-0.00139218"
                           y3="6.39281"
                           yFract="0.75744194"
                           z3="8.43632"
                           zFract="0.37967237"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a19 a72" order="S"/>
                     <bond atomRefs2="a19 a74" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a71" 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.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>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.07507"
                           xFract="0.00889455"
                           y3="4.30794"
                           yFract="0.51041943"
                           z3="10.13772"
                           zFract="0.45624302"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.19065"
                           xFract="0.49652251"
                           y3="6.32627"
                           yFract="0.74955806"
                           z3="8.49798"
                           zFract="0.38244734"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.15984"
                           xFract="0.25590521"
                           y3="0.00468"
                           yFract="0.0005545"
                           z3="8.4827"
                           zFract="0.38175968"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.1753"
                           xFract="0.49470379"
                           y3="4.23509"
                           yFract="0.50178791"
                           z3="6.33649"
                           zFract="0.28517057"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22239"
                           xFract="0.50028318"
                           y3="2.11361"
                           yFract="0.25042773"
                           z3="4.21244"
                           zFract="0.18957876"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33684"
                           xFract="0.75081043"
                           y3="0.01845"
                           yFract="0.00218602"
                           z3="4.24123"
                           zFract="0.19087444"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20129"
                           xFract="0.49778318"
                           y3="8.41702"
                           yFract="0.99727725"
                           z3="6.33627"
                           zFract="0.28516067"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01176"
                           xFract="0.00139336"
                           y3="2.03516"
                           yFract="0.2411327"
                           z3="8.52278"
                           zFract="0.38356346"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.17999"
                           xFract="0.25829265"
                           y3="4.21147"
                           yFract="0.49898934"
                           z3="8.42721"
                           zFract="0.37926238"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09187"
                           xFract="0.2478519"
                           y3="4.23439"
                           yFract="0.50170498"
                           z3="4.28285"
                           zFract="0.19274752"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25896"
                           xFract="0.74158294"
                           y3="6.32835"
                           yFract="0.7498045"
                           z3="6.31727"
                           zFract="0.28430558"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00078"
                           xFract="-0.00009242"
                           y3="6.34237"
                           yFract="0.75146564"
                           z3="4.24622"
                           zFract="0.19109901"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.26683"
                           xFract="0.7425154"
                           y3="2.1118"
                           yFract="0.25021327"
                           z3="6.35639"
                           zFract="0.28606616"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.3523"
                           xFract="0.989609"
                           y3="4.21384"
                           yFract="0.49927014"
                           z3="6.31478"
                           zFract="0.28419352"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1139"
                           xFract="0.25046209"
                           y3="0.00146"
                           yFract="0.00017299"
                           z3="4.21037"
                           zFract="0.1894856"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1247"
                           xFract="0.25174171"
                           y3="6.32386"
                           yFract="0.74927251"
                           z3="6.41049"
                           zFract="0.2885009"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18436"
                           xFract="0.49577725"
                           y3="2.06575"
                           yFract="0.24475711"
                           z3="8.61685"
                           zFract="0.38779703"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22166"
                           xFract="0.50019668"
                           y3="6.33494"
                           yFract="0.75058531"
                           z3="4.18743"
                           zFract="0.1884532"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.32502"
                           xFract="0.74940995"
                           y3="4.23662"
                           yFract="0.50196919"
                           z3="4.2297"
                           zFract="0.19035554"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.14572"
                           xFract="0.25423223"
                           y3="2.09593"
                           yFract="0.24833294"
                           z3="6.38626"
                           zFract="0.28741044"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.1726"
                           xFract="0.73135071"
                           y3="4.19914"
                           yFract="0.49752844"
                           z3="8.45282"
                           zFract="0.38041494"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.25537"
                           xFract="0.74115758"
                           y3="-0.00635"
                           yFract="-0.00075237"
                           z3="8.48972"
                           zFract="0.38207561"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0072"
                           xFract="0.00085308"
                           y3="8.43267"
                           yFract="0.99913152"
                           z3="6.38787"
                           zFract="0.2874829"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00333"
                           xFract="0.00039455"
                           y3="2.13018"
                           yFract="0.252391"
                           z3="4.25475"
                           zFract="0.1914829"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.01255"
                           xFract="-0.00148697"
                           y3="6.39145"
                           yFract="0.75728081"
                           z3="8.4371"
                           zFract="0.37970747"/>
                     <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="8.36755"
                           xFract="0.99141588"
                           y3="2.2112"
                           yFract="0.26199052"
                           z3="6.50382"
                           zFract="0.29270117"/>
                     <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="2.10729"
                           xFract="0.24967891"
                           y3="0.04593"
                           yFract="0.00544194"
                           z3="6.38478"
                           zFract="0.28734383"/>
                     <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="8.29695"
                           xFract="0.98305095"
                           y3="8.42681"
                           yFract="0.9984372"
                           z3="4.3337"
                           zFract="0.195036"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.05451"
                           xFract="-0.00645853"
                           y3="-0.01606"
                           yFract="-0.00190284"
                           z3="8.57563"
                           zFract="0.38594194"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24741469"
                           y3="2.10954"
                           yFract="0.2499455"
                           z3="4.20684"
                           zFract="0.18932673"/>
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                           xFract="0.2532109"
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                           yFract="0.25000829"
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                           zFract="0.38671107"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50094076"
                           y3="2.11251"
                           yFract="0.25029739"
                           z3="6.19811"
                           zFract="0.27894284"/>
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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="0.74641706"
                           y3="0.00797"
                           yFract="0.00094431"
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                           zFract="0.28742664"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.51945379"
                           y3="0.16469"
                           yFract="0.01951303"
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                           xFract="0.49922393"
                           y3="8.25176"
                           yFract="0.97769668"
                           z3="8.44899"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75359597"
                           y3="1.9939"
                           yFract="0.23624408"
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                           zFract="0.19220162"/>
                     <atom elementType="O"
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                           xFract="0.74462204"
                           y3="2.17348"
                           yFract="0.25752133"
                           z3="8.5507"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           x3="8.29566"
                           xFract="0.9828981"
                           y3="6.22496"
                           yFract="0.7375545"
                           z3="6.40182"
                           zFract="0.28811071"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.11647"
                           xFract="0.25076659"
                           y3="4.17888"
                           yFract="0.49512796"
                           z3="6.38286"
                           zFract="0.28725743"/>
                     <atom elementType="O"
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                           x3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.49">
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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="0.00909597"
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                           y3="0.00597"
                           yFract="0.00070735"
                           z3="8.48604"
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                           xFract="0.49448104"
                           y3="4.23458"
                           yFract="0.50172749"
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                           z3="0.0000"
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                           yFract="0.5000"
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                           yFract="0.0021564"
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                           yFract="0.99705924"
                           z3="6.33854"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00156517"
                           y3="2.03804"
                           yFract="0.24147393"
                           z3="8.52615"
                           zFract="0.38371512"/>
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                           y3="4.21025"
                           yFract="0.49884479"
                           z3="8.42868"
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                           yFract="0.50156754"
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                           xFract="0.74169313"
                           y3="6.3283"
                           yFract="0.74979858"
                           z3="6.31796"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="6.34493"
                           yFract="0.75176896"
                           z3="4.24561"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           y3="4.2200"
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                           y3="2.1100"
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                           yFract="0.4990936"
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="2.06506"
                           yFract="0.24467536"
                           z3="8.6208"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.50012204"
                           y3="6.33406"
                           yFract="0.75048104"
                           z3="4.18638"
                           zFract="0.18840594"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.23716"
                           yFract="0.50203318"
                           z3="4.2322"
                           zFract="0.19046805"/>
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                           xFract="0.25420735"
                           y3="2.09499"
                           yFract="0.24822156"
                           z3="6.38443"
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                           y3="4.19578"
                           yFract="0.49713033"
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                           y3="6.3300"
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                     <bond atomRefs2="a35 a57" order="S"/>
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                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 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.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.07549"
                           xFract="0.00894431"
                           y3="4.30781"
                           yFract="0.51040403"
                           z3="10.13771"
                           zFract="0.45624257"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.19084"
                           xFract="0.49654502"
                           y3="6.32652"
                           yFract="0.74958768"
                           z3="8.4986"
                           zFract="0.38247525"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.15874"
                           xFract="0.25577488"
                           y3="0.0050"
                           yFract="0.00059242"
                           z3="8.48351"
                           zFract="0.38179613"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.17484"
                           xFract="0.49464929"
                           y3="4.23497"
                           yFract="0.5017737"
                           z3="6.33555"
                           zFract="0.28512826"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22251"
                           xFract="0.50029739"
                           y3="2.11348"
                           yFract="0.25041232"
                           z3="4.21298"
                           zFract="0.18960306"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33668"
                           xFract="0.75079147"
                           y3="0.01839"
                           yFract="0.00217891"
                           z3="4.24145"
                           zFract="0.19088434"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20146"
                           xFract="0.49780332"
                           y3="8.41658"
                           yFract="0.99722512"
                           z3="6.33682"
                           zFract="0.28518542"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01211"
                           xFract="0.00143483"
                           y3="2.03586"
                           yFract="0.24121564"
                           z3="8.5236"
                           zFract="0.38360036"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.17975"
                           xFract="0.25826422"
                           y3="4.21117"
                           yFract="0.49895379"
                           z3="8.42756"
                           zFract="0.37927813"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09259"
                           xFract="0.2479372"
                           y3="4.23411"
                           yFract="0.5016718"
                           z3="4.28321"
                           zFract="0.19276373"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25918"
                           xFract="0.741609"
                           y3="6.32834"
                           yFract="0.74980332"
                           z3="6.31743"
                           zFract="0.28431278"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00119"
                           xFract="-0.000141"
                           y3="6.34299"
                           yFract="0.7515391"
                           z3="4.24607"
                           zFract="0.19109226"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.26728"
                           xFract="0.74256872"
                           y3="2.1115"
                           yFract="0.25017773"
                           z3="6.35686"
                           zFract="0.28608731"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.3524"
                           xFract="0.98962085"
                           y3="4.21348"
                           yFract="0.49922749"
                           z3="6.31341"
                           zFract="0.28413186"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11354"
                           xFract="0.25041943"
                           y3="0.00154"
                           yFract="0.00018246"
                           z3="4.21066"
                           zFract="0.18949865"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12471"
                           xFract="0.25174289"
                           y3="6.32377"
                           yFract="0.74926185"
                           z3="6.41003"
                           zFract="0.2884802"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18434"
                           xFract="0.49577488"
                           y3="2.06559"
                           yFract="0.24473815"
                           z3="8.61781"
                           zFract="0.38784023"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22151"
                           xFract="0.50017891"
                           y3="6.33473"
                           yFract="0.75056043"
                           z3="4.18718"
                           zFract="0.18844194"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.32465"
                           xFract="0.74936611"
                           y3="4.23675"
                           yFract="0.5019846"
                           z3="4.2303"
                           zFract="0.19038254"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.14567"
                           xFract="0.2542263"
                           y3="2.0957"
                           yFract="0.24830569"
                           z3="6.38582"
                           zFract="0.28739064"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.17264"
                           xFract="0.73135545"
                           y3="4.19832"
                           yFract="0.49743128"
                           z3="8.45303"
                           zFract="0.38042439"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.25553"
                           xFract="0.74117654"
                           y3="-0.00596"
                           yFract="-0.00070616"
                           z3="8.49056"
                           zFract="0.38211341"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00676"
                           xFract="0.00080095"
                           y3="8.43289"
                           yFract="0.99915758"
                           z3="6.38727"
                           zFract="0.2874559"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00341"
                           xFract="0.00040403"
                           y3="2.12949"
                           yFract="0.25230924"
                           z3="4.2549"
                           zFract="0.19148965"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.01284"
                           xFract="-0.00152133"
                           y3="6.39095"
                           yFract="0.75722156"
                           z3="8.43739"
                           zFract="0.37972052"/>
                     <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="8.36731"
                           xFract="0.99138744"
                           y3="2.21111"
                           yFract="0.26197986"
                           z3="6.50305"
                           zFract="0.29266652"/>
                     <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="2.10618"
                           xFract="0.24954739"
                           y3="0.04547"
                           yFract="0.00538744"
                           z3="6.3850"
                           zFract="0.28735374"/>
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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="0.98304502"
                           y3="8.42706"
                           yFract="0.99846682"
                           z3="4.33411"
                           zFract="0.19505446"/>
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                           id="a48"
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                           xFract="-0.00647749"
                           y3="-0.01594"
                           yFract="-0.00188863"
                           z3="8.57561"
                           zFract="0.38594104"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.10918"
                           yFract="0.24990284"
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                           zFract="0.18931233"/>
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                           xFract="0.25327962"
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                           yFract="0.25006398"
                           z3="8.59286"
                           zFract="0.38671737"/>
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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="0.50095853"
                           y3="2.11257"
                           yFract="0.2503045"
                           z3="6.19831"
                           zFract="0.27895185"/>
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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="0.74646564"
                           y3="0.00747"
                           yFract="0.00088507"
                           z3="6.38696"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.5194218"
                           y3="0.16507"
                           yFract="0.01955806"
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                     <atom elementType="O"
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                           x3="4.21332"
                           xFract="0.49920853"
                           y3="8.25153"
                           yFract="0.97766943"
                           z3="8.4486"
                           zFract="0.38022502"/>
                     <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="6.36074"
                           xFract="0.75364218"
                           y3="1.99346"
                           yFract="0.23619194"
                           z3="4.27034"
                           zFract="0.19218452"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.28425"
                           xFract="0.74457938"
                           y3="2.17386"
                           yFract="0.25756635"
                           z3="8.55086"
                           zFract="0.38482718"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a63"
                           x3="8.29572"
                           xFract="0.98290521"
                           y3="6.22499"
                           yFract="0.73755806"
                           z3="6.40191"
                           zFract="0.28811476"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.11607"
                           xFract="0.25071919"
                           y3="4.17941"
                           yFract="0.49519076"
                           z3="6.38187"
                           zFract="0.28721287"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.03507"
                           xFract="0.00415521"
                           y3="4.25386"
                           yFract="0.50401185"
                           z3="4.15447"
                           zFract="0.18696985"/>
                     <atom elementType="O"
                           id="a68"
                           x3="0.17279"
                           xFract="0.02047275"
                           y3="4.22977"
                           yFract="0.50115758"
                           z3="9.16911"
                           zFract="0.41265122"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.07117"
                           xFract="0.24539929"
                           y3="6.34865"
                           yFract="0.75220972"
                           z3="4.33453"
                           zFract="0.19507336"/>
                     <atom elementType="O"
                           id="a71"
                           x3="2.18848"
                           xFract="0.25929858"
                           y3="6.34526"
                           yFract="0.75180806"
                           z3="8.45756"
                           zFract="0.38062826"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a73"
                           x3="4.26147"
                           xFract="0.50491351"
                           y3="6.33505"
                           yFract="0.75059834"
                           z3="6.17595"
                           zFract="0.27794554"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a75"
                           x3="6.20142"
                           xFract="0.7347654"
                           y3="4.21165"
                           yFract="0.49901066"
                           z3="6.3320"
                           zFract="0.2849685"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.15345"
                           xFract="0.49211493"
                           y3="4.07096"
                           yFract="0.48234123"
                           z3="4.23819"
                           zFract="0.19073762"/>
                     <atom elementType="O"
                           id="a78"
                           x3="4.15612"
                           xFract="0.49243128"
                           y3="4.40348"
                           yFract="0.52173934"
                           z3="8.40242"
                           zFract="0.37814671"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.35167"
                           xFract="0.75256754"
                           y3="6.46888"
                           yFract="0.76645498"
                           z3="4.20726"
                           zFract="0.18934563"/>
                     <atom elementType="O"
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                           x3="6.22255"
                           xFract="0.73726896"
                           y3="6.25314"
                           yFract="0.74089336"
                           z3="8.49877"
                           zFract="0.3824829"/>
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                  <bondArray>
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                     <bond atomRefs2="a5 a50" order="S"/>
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                     <bond atomRefs2="a11 a62" order="S"/>
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                     <bond atomRefs2="a12 a48" order="S"/>
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                     <bond atomRefs2="a13 a65" order="S"/>
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                     <bond atomRefs2="a13 a32" order="S"/>
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                     <bond atomRefs2="a15 a80" order="S"/>
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                     <bond atomRefs2="a16 a74" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a72" order="S"/>
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                     <bond atomRefs2="a17 a67" order="S"/>
                     <bond atomRefs2="a17 a62" order="S"/>
                     <bond atomRefs2="a17 a70" order="S"/>
                     <bond atomRefs2="a18 a79" order="S"/>
                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a76" order="S"/>
                     <bond atomRefs2="a18 a59" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a19 a72" order="S"/>
                     <bond atomRefs2="a19 a74" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a77" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a71" 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>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">0.000 0.002 0.003 0.001 0.003 0.011 0.006 -0.007 -0.002 0.002 0.012 -0.000 0.002 -0.000 -0.001 -0.001 0.002 0.005 -0.001 -0.001 -0.000 -0.004 0.001 0.007 -0.002 0.001 -0.003 0.006 -0.003 0.013 -0.003 -0.003 0.000 -0.002 0.003 0.009 0.006 0.003 -0.002 0.008 0.002 0.008 0.001 0.003 0.007 0.013 0.000 0.004 0.005 0.005 0.003 0.003 0.003 0.001 -0.000 0.000 0.005 0.010 0.006 0.004 0.000 0.008 0.001 0.008 -0.003 0.014 0.002 0.000 0.002 0.002 0.001 0.001 0.001 0.003 -0.001 0.002 -0.002 -0.003 0.004 0.002 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.002 0.011 0.006 -0.000 0.012 0.006 0.003 -0.005 0.003 0.010 -0.000 0.002 0.002 -0.001 -0.001 0.004 0.004 0.001 -0.001 -0.000 0.001 -0.000 0.005 0.000 0.001 -0.001 0.002 -0.003 0.008 -0.003 -0.003 0.001 -0.003 0.006 0.004 0.003 0.008 -0.002 0.010 0.001 0.195 0.027 0.024 0.115 0.135 0.040 0.035 0.017 0.062 0.032 0.027 0.026 0.085 -0.002 -0.047 0.044 0.105 0.052 0.069 0.001 0.190 0.020 0.146 -0.026 0.176 0.118 0.001 -0.027 -0.008 -0.030 0.016 0.082 0.071 0.037 0.005 -0.017 -0.045 0.013 0.058 0.007</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 0.359 1.369 -1.109 0.965 1.372 1.318 -0.710 1.407 1.194 1.251 -0.000 0.001 0.001 -0.000 -0.000 0.002 0.001 0.001 -0.001 -0.000 0.277 -0.007 -0.344 -0.449 -0.063 0.536 0.232 0.605 -0.371 0.262 -0.005 0.002 -0.003 0.014 -0.004 -0.000 0.011 0.000 0.016 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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.000 0.363 1.384 -1.101 0.968 1.396 1.330 -0.715 1.400 1.199 1.273 -0.000 0.005 0.003 -0.002 -0.002 0.007 0.009 0.001 -0.002 -0.001 0.273 -0.006 -0.332 -0.451 -0.061 0.532 0.240 0.599 -0.350 0.256 -0.011 0.003 -0.009 0.022 0.009 0.009 0.022 -0.004 0.034 0.003 0.203 0.028 0.027 0.121 0.148 0.040 0.039 0.022 0.068 0.035 0.029 0.028 0.087 -0.002 -0.047 0.049 0.115 0.058 0.073 0.001 0.198 0.020 0.154 -0.030 0.190 0.121 0.001 -0.024 -0.006 -0.029 0.017 0.083 0.075 0.036 0.007 -0.019 -0.047 0.017 0.060 0.008</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.195</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.926</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">8.127</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">10.249</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.97541511</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.96875641</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.97208576</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7691</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1710931E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="0.07549"
                        xFract="0.00894431"
                        y3="4.30781"
                        yFract="0.51040403"
                        z3="10.13771"
                        zFract="0.45624257"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.19084"
                        xFract="0.49654502"
                        y3="6.32652"
                        yFract="0.74958768"
                        z3="8.4986"
                        zFract="0.38247525"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.15874"
                        xFract="0.25577488"
                        y3="0.0050"
                        yFract="0.00059242"
                        z3="8.48351"
                        zFract="0.38179613"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.17484"
                        xFract="0.49464929"
                        y3="4.23497"
                        yFract="0.5017737"
                        z3="6.33555"
                        zFract="0.28512826"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.22251"
                        xFract="0.50029739"
                        y3="2.11348"
                        yFract="0.25041232"
                        z3="4.21298"
                        zFract="0.18960306"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a75" order="S"/>
                  <bond atomRefs2="a22 a63" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a75" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a72" order="S"/>
                  <bond atomRefs2="a24 a76" order="S"/>
                  <bond atomRefs2="a24 a79" order="S"/>
                  <bond atomRefs2="a24 a69" order="S"/>
                  <bond atomRefs2="a25 a70" order="S"/>
                  <bond atomRefs2="a25 a71" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a73" order="S"/>
                  <bond atomRefs2="a26 a61" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a80" order="S"/>
                  <bond atomRefs2="a28 a72" order="S"/>
                  <bond atomRefs2="a28 a73" order="S"/>
                  <bond atomRefs2="a28 a70" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a62" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a64" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a74" order="S"/>
                  <bond atomRefs2="a31 a75" order="S"/>
                  <bond atomRefs2="a31 a77" order="S"/>
                  <bond atomRefs2="a32 a65" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a33 a75" order="S"/>
                  <bond atomRefs2="a33 a61" order="S"/>
                  <bond atomRefs2="a33 a81" order="S"/>
                  <bond atomRefs2="a33 a78" order="S"/>
                  <bond atomRefs2="a34 a69" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a34 a62" order="S"/>
                  <bond atomRefs2="a34 a70" order="S"/>
                  <bond atomRefs2="a34 a72" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a52" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a36 a76" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a37 a61" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a39 a59" order="S"/>
                  <bond atomRefs2="a39 a54" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a39 a60" order="S"/>
                  <bond atomRefs2="a39 a74" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a67" order="S"/>
                  <bond atomRefs2="a41 a71" 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>
         </module>
      </module>
   </module>
</module>
