<?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="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>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a68" order="S"/>
                  <bond atomRefs2="a37 a75" order="S"/>
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                  <bond atomRefs2="a39 a56" order="S"/>
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                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a76" order="S"/>
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                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a41 a64" order="S"/>
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                  <bond atomRefs2="a41 a76" order="S"/>
               </bondArray>
               <formula concise="HCu10Mg10Ni10O40Zn10">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           xFract="0.50648697"
                           y3="0.01698"
                           yFract="0.00201185"
                           z3="10.1266"
                           zFract="0.45574257"/>
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                           x3="6.31473"
                           xFract="0.74819076"
                           y3="4.20219"
                           yFract="0.49788981"
                           z3="4.21826"
                           zFract="0.18984068"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12862"
                           xFract="0.25220616"
                           y3="4.21235"
                           yFract="0.4990936"
                           z3="4.23708"
                           zFract="0.19068767"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38289"
                           xFract="0.75626659"
                           y3="0.0369"
                           yFract="0.00437204"
                           z3="8.44536"
                           zFract="0.38007921"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13664"
                           xFract="0.2531564"
                           y3="6.32887"
                           yFract="0.74986611"
                           z3="6.35412"
                           zFract="0.285964"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23674"
                           xFract="0.50198341"
                           y3="4.19785"
                           yFract="0.49737559"
                           z3="6.37216"
                           zFract="0.28677588"/>
                     <atom elementType="Ni"
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                           x3="8.43382"
                           xFract="0.99926777"
                           y3="6.33546"
                           yFract="0.75064692"
                           z3="4.22485"
                           zFract="0.19013726"/>
                     <atom elementType="Ni"
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                           x3="4.23431"
                           xFract="0.5016955"
                           y3="8.43682"
                           yFract="0.99962322"
                           z3="6.28523"
                           zFract="0.28286364"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12356"
                           xFract="0.25160664"
                           y3="0.01651"
                           yFract="0.00195616"
                           z3="8.44725"
                           zFract="0.38016427"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13283"
                           xFract="0.25270498"
                           y3="4.21717"
                           yFract="0.49966469"
                           z3="8.42683"
                           zFract="0.37924527"/>
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                           id="a15"
                           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"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3131"
                           xFract="0.74799763"
                           y3="8.43061"
                           yFract="0.99888744"
                           z3="4.1784"
                           zFract="0.1880468"/>
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                           xFract="0.99932109"
                           y3="0.02821"
                           yFract="0.00334242"
                           z3="6.34473"
                           zFract="0.2855414"/>
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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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                           id="a20"
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                           xFract="0.25231043"
                           y3="8.43203"
                           yFract="0.99905569"
                           z3="4.20053"
                           zFract="0.18904275"/>
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                           xFract="0.50016351"
                           y3="6.3058"
                           yFract="0.7471327"
                           z3="4.18841"
                           zFract="0.1884973"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.23452"
                           xFract="0.50172038"
                           y3="6.27319"
                           yFract="0.74326896"
                           z3="8.61242"
                           zFract="0.38759766"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50096209"
                           y3="2.10102"
                           yFract="0.24893602"
                           z3="4.20592"
                           zFract="0.18928533"/>
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                           xFract="0.74899052"
                           y3="2.11518"
                           yFract="0.25061374"
                           z3="6.42956"
                           zFract="0.28935914"/>
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                           id="a28"
                           x3="4.23842"
                           xFract="0.50218246"
                           y3="2.15708"
                           yFract="0.2555782"
                           z3="8.69988"
                           zFract="0.39153375"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="8.43966"
                           xFract="0.99995972"
                           y3="2.10067"
                           yFract="0.24889455"
                           z3="8.63478"
                           zFract="0.38860396"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.28951"
                           xFract="0.74520261"
                           y3="6.3014"
                           yFract="0.74661137"
                           z3="6.37805"
                           zFract="0.28704095"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99936256"
                           y3="2.1153"
                           yFract="0.25062796"
                           z3="4.1984"
                           zFract="0.18894689"/>
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                           xFract="0.75286019"
                           y3="4.18967"
                           yFract="0.4964064"
                           z3="8.48824"
                           zFract="0.382009"/>
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                           xFract="0.00036493"
                           y3="6.33307"
                           yFract="0.75036374"
                           z3="8.4687"
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                           yFract="0.49587678"
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                           xFract="0.5000"
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                           xFract="0.5000"
                           y3="4.2200"
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                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
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                     <bond atomRefs2="a40 a76" 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.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.27465"
                           xFract="0.50647512"
                           y3="0.01685"
                           yFract="0.00199645"
                           z3="10.13809"
                           zFract="0.45625968"/>
                     <atom elementType="Ni"
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                           x3="6.31822"
                           xFract="0.74860427"
                           y3="4.20155"
                           yFract="0.49781398"
                           z3="4.21356"
                           zFract="0.18962916"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12575"
                           xFract="0.25186611"
                           y3="4.21172"
                           yFract="0.49901896"
                           z3="4.23202"
                           zFract="0.19045995"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38428"
                           xFract="0.75643128"
                           y3="0.03775"
                           yFract="0.00447275"
                           z3="8.4467"
                           zFract="0.38013951"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1396"
                           xFract="0.25350711"
                           y3="6.32995"
                           yFract="0.74999408"
                           z3="6.35478"
                           zFract="0.2859937"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23525"
                           xFract="0.50180687"
                           y3="4.19785"
                           yFract="0.49737559"
                           z3="6.37103"
                           zFract="0.28672502"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.4342"
                           xFract="0.9993128"
                           y3="6.33363"
                           yFract="0.75043009"
                           z3="4.22154"
                           zFract="0.1899883"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23184"
                           xFract="0.50140284"
                           y3="8.4360"
                           yFract="0.99952607"
                           z3="6.28146"
                           zFract="0.28269397"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12442"
                           xFract="0.25170853"
                           y3="0.0158"
                           yFract="0.00187204"
                           z3="8.44956"
                           zFract="0.38026823"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13191"
                           xFract="0.25259597"
                           y3="4.21689"
                           yFract="0.49963152"
                           z3="8.42699"
                           zFract="0.37925248"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31652"
                           xFract="0.74840284"
                           y3="8.43054"
                           yFract="0.99887915"
                           z3="4.18169"
                           zFract="0.18819487"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.43299"
                           xFract="0.99916943"
                           y3="0.02736"
                           yFract="0.00324171"
                           z3="6.34421"
                           zFract="0.285518"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12618"
                           xFract="0.25191706"
                           y3="8.43354"
                           yFract="0.9992346"
                           z3="4.20356"
                           zFract="0.18917912"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2231"
                           xFract="0.5003673"
                           y3="6.30486"
                           yFract="0.74702133"
                           z3="4.1934"
                           zFract="0.18872187"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23577"
                           xFract="0.50186848"
                           y3="6.27658"
                           yFract="0.74367062"
                           z3="8.61114"
                           zFract="0.38754005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22754"
                           xFract="0.50089336"
                           y3="2.10142"
                           yFract="0.24898341"
                           z3="4.21077"
                           zFract="0.1895036"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31871"
                           xFract="0.74866232"
                           y3="2.11361"
                           yFract="0.25042773"
                           z3="6.43083"
                           zFract="0.28941629"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23765"
                           xFract="0.50209123"
                           y3="2.15327"
                           yFract="0.25512678"
                           z3="8.69944"
                           zFract="0.39151395"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00047"
                           xFract="0.00005569"
                           y3="2.09977"
                           yFract="0.24878791"
                           z3="8.63713"
                           zFract="0.38870972"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28555"
                           xFract="0.74473341"
                           y3="6.30535"
                           yFract="0.74707938"
                           z3="6.37868"
                           zFract="0.28706931"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43396"
                           xFract="0.99928436"
                           y3="2.11478"
                           yFract="0.25056635"
                           z3="4.19659"
                           zFract="0.18886544"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35667"
                           xFract="0.75315995"
                           y3="4.18974"
                           yFract="0.49641469"
                           z3="8.49091"
                           zFract="0.38212916"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00297"
                           xFract="0.0003519"
                           y3="6.33527"
                           yFract="0.75062441"
                           z3="8.47103"
                           zFract="0.38123447"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43575"
                           xFract="0.99949645"
                           y3="4.1849"
                           yFract="0.49584123"
                           z3="6.31621"
                           zFract="0.28425788"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13525"
                           xFract="0.25299171"
                           y3="2.1278"
                           yFract="0.252109"
                           z3="6.40667"
                           zFract="0.28832898"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.10793"
                           xFract="0.01278791"
                           y3="2.08501"
                           yFract="0.2470391"
                           z3="6.2440"
                           zFract="0.2810081"/>
                     <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="2.24343"
                           xFract="0.26580924"
                           y3="8.4033"
                           yFract="0.99565166"
                           z3="6.3673"
                           zFract="0.28655716"/>
                     <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="0.00377"
                           xFract="0.00044668"
                           y3="8.40985"
                           yFract="0.99642773"
                           z3="4.26223"
                           zFract="0.19181953"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03916"
                           xFract="0.00463981"
                           y3="0.01106"
                           yFract="0.00131043"
                           z3="8.44515"
                           zFract="0.38006976"/>
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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="2.1542"
                           xFract="0.25523697"
                           y3="2.11417"
                           yFract="0.25049408"
                           z3="4.13527"
                           zFract="0.18610576"/>
                     <atom elementType="O"
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                           x3="2.16269"
                           xFract="0.25624289"
                           y3="2.13207"
                           yFract="0.25261493"
                           z3="8.57318"
                           zFract="0.38583168"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.15052"
                           xFract="0.49176777"
                           y3="1.94764"
                           yFract="0.23076303"
                           z3="6.23995"
                           zFract="0.28082583"/>
                     <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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                           x3="6.20694"
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                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27463"
                           xFract="0.50647275"
                           y3="0.01683"
                           yFract="0.00199408"
                           z3="10.13923"
                           zFract="0.45631098"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31856"
                           xFract="0.74864455"
                           y3="4.20148"
                           yFract="0.49780569"
                           z3="4.21309"
                           zFract="0.18960801"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12546"
                           xFract="0.25183175"
                           y3="4.21165"
                           yFract="0.49901066"
                           z3="4.23152"
                           zFract="0.19043744"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38442"
                           xFract="0.75644787"
                           y3="0.03783"
                           yFract="0.00448223"
                           z3="8.44683"
                           zFract="0.38014536"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13989"
                           xFract="0.25354147"
                           y3="6.33006"
                           yFract="0.75000711"
                           z3="6.35484"
                           zFract="0.2859964"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2351"
                           xFract="0.5017891"
                           y3="4.19785"
                           yFract="0.49737559"
                           z3="6.37092"
                           zFract="0.28672007"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43423"
                           xFract="0.99931635"
                           y3="6.33345"
                           yFract="0.75040877"
                           z3="4.22121"
                           zFract="0.18997345"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2316"
                           xFract="0.50137441"
                           y3="8.43592"
                           yFract="0.99951659"
                           z3="6.28108"
                           zFract="0.28267687"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1245"
                           xFract="0.25171801"
                           y3="0.01572"
                           yFract="0.00186256"
                           z3="8.44979"
                           zFract="0.38027858"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13182"
                           xFract="0.25258531"
                           y3="4.21686"
                           yFract="0.49962796"
                           z3="8.42701"
                           zFract="0.37925338"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31686"
                           xFract="0.74844313"
                           y3="8.43053"
                           yFract="0.99887796"
                           z3="4.18202"
                           zFract="0.18820972"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.43286"
                           xFract="0.99915403"
                           y3="0.02728"
                           yFract="0.00323223"
                           z3="6.34416"
                           zFract="0.28551575"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12585"
                           xFract="0.25187796"
                           y3="8.43369"
                           yFract="0.99925237"
                           z3="4.20386"
                           zFract="0.18919262"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22327"
                           xFract="0.50038744"
                           y3="6.30476"
                           yFract="0.74700948"
                           z3="4.19389"
                           zFract="0.18874392"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23589"
                           xFract="0.5018827"
                           y3="6.27691"
                           yFract="0.74370972"
                           z3="8.61102"
                           zFract="0.38753465"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22748"
                           xFract="0.50088626"
                           y3="2.10146"
                           yFract="0.24898815"
                           z3="4.21125"
                           zFract="0.1895252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31843"
                           xFract="0.74862915"
                           y3="2.11345"
                           yFract="0.25040877"
                           z3="6.43095"
                           zFract="0.28942169"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23757"
                           xFract="0.50208175"
                           y3="2.15289"
                           yFract="0.25508175"
                           z3="8.69939"
                           zFract="0.3915117"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00055"
                           xFract="0.00006517"
                           y3="2.09968"
                           yFract="0.24877725"
                           z3="8.63736"
                           zFract="0.38872007"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28516"
                           xFract="0.7446872"
                           y3="6.30574"
                           yFract="0.74712559"
                           z3="6.37874"
                           zFract="0.28707201"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.4339"
                           xFract="0.99927725"
                           y3="2.11473"
                           yFract="0.25056043"
                           z3="4.19641"
                           zFract="0.18885734"/>
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                           id="a35"
                           x3="6.35692"
                           xFract="0.75318957"
                           y3="4.18975"
                           yFract="0.49641588"
                           z3="8.49118"
                           zFract="0.38214131"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00296"
                           xFract="0.00035071"
                           y3="6.33549"
                           yFract="0.75065047"
                           z3="8.47126"
                           zFract="0.38124482"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43575"
                           xFract="0.99949645"
                           y3="4.18487"
                           yFract="0.49583768"
                           z3="6.31623"
                           zFract="0.28425878"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13556"
                           xFract="0.25302844"
                           y3="2.12762"
                           yFract="0.25208768"
                           z3="6.40668"
                           zFract="0.28832943"/>
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                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="0.01282227"
                           y3="2.08546"
                           yFract="0.24709242"
                           z3="6.24398"
                           zFract="0.2810072"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26590403"
                           y3="8.40325"
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                           z3="6.36669"
                           zFract="0.2865297"/>
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                           yFract="0.0000"
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                     <bond atomRefs2="a36 a63" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a40 a76" 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.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.27462"
                           xFract="0.50647156"
                           y3="0.01681"
                           yFract="0.00199171"
                           z3="10.14074"
                           zFract="0.45637894"/>
                     <atom elementType="Ni"
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                           x3="6.31902"
                           xFract="0.74869905"
                           y3="4.2014"
                           yFract="0.49779621"
                           z3="4.21247"
                           zFract="0.18958011"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12508"
                           xFract="0.25178673"
                           y3="4.21157"
                           yFract="0.49900118"
                           z3="4.23085"
                           zFract="0.19040729"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3846"
                           xFract="0.75646919"
                           y3="0.03794"
                           yFract="0.00449526"
                           z3="8.44701"
                           zFract="0.38015347"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14028"
                           xFract="0.25358768"
                           y3="6.3302"
                           yFract="0.7500237"
                           z3="6.35493"
                           zFract="0.28600045"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2349"
                           xFract="0.5017654"
                           y3="4.19785"
                           yFract="0.49737559"
                           z3="6.37077"
                           zFract="0.28671332"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43428"
                           xFract="0.99932227"
                           y3="6.33321"
                           yFract="0.75038033"
                           z3="4.22077"
                           zFract="0.18995365"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23127"
                           xFract="0.50133531"
                           y3="8.43582"
                           yFract="0.99950474"
                           z3="6.28059"
                           zFract="0.28265482"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12462"
                           xFract="0.25173223"
                           y3="0.01563"
                           yFract="0.0018519"
                           z3="8.4501"
                           zFract="0.38029253"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1317"
                           xFract="0.25257109"
                           y3="4.21682"
                           yFract="0.49962322"
                           z3="8.42703"
                           zFract="0.37925428"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31731"
                           xFract="0.74849645"
                           y3="8.43052"
                           yFract="0.99887678"
                           z3="4.18245"
                           zFract="0.18822907"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.43269"
                           xFract="0.99913389"
                           y3="0.02717"
                           yFract="0.00321919"
                           z3="6.34409"
                           zFract="0.2855126"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12541"
                           xFract="0.25182583"
                           y3="8.43389"
                           yFract="0.99927607"
                           z3="4.20426"
                           zFract="0.18921062"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2235"
                           xFract="0.50041469"
                           y3="6.30464"
                           yFract="0.74699526"
                           z3="4.19455"
                           zFract="0.18877363"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23605"
                           xFract="0.50190166"
                           y3="6.27736"
                           yFract="0.74376303"
                           z3="8.61085"
                           zFract="0.387527"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2274"
                           xFract="0.50087678"
                           y3="2.10151"
                           yFract="0.24899408"
                           z3="4.21189"
                           zFract="0.18955401"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31807"
                           xFract="0.74858649"
                           y3="2.11325"
                           yFract="0.25038507"
                           z3="6.43112"
                           zFract="0.28942934"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23747"
                           xFract="0.50206991"
                           y3="2.15239"
                           yFract="0.25502251"
                           z3="8.69933"
                           zFract="0.391509"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00066"
                           xFract="0.0000782"
                           y3="2.09956"
                           yFract="0.24876303"
                           z3="8.63767"
                           zFract="0.38873402"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28463"
                           xFract="0.74462441"
                           y3="6.30626"
                           yFract="0.7471872"
                           z3="6.37883"
                           zFract="0.28707606"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43381"
                           xFract="0.99926659"
                           y3="2.11466"
                           yFract="0.25055213"
                           z3="4.19617"
                           zFract="0.18884653"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35726"
                           xFract="0.75322986"
                           y3="4.18976"
                           yFract="0.49641706"
                           z3="8.49153"
                           zFract="0.38215707"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00295"
                           xFract="0.00034953"
                           y3="6.33578"
                           yFract="0.75068483"
                           z3="8.47157"
                           zFract="0.38125878"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43574"
                           xFract="0.99949526"
                           y3="4.18483"
                           yFract="0.49583294"
                           z3="6.31625"
                           zFract="0.28425968"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13597"
                           xFract="0.25307701"
                           y3="2.12738"
                           yFract="0.25205924"
                           z3="6.4067"
                           zFract="0.28833033"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.1086"
                           xFract="0.0128673"
                           y3="2.08606"
                           yFract="0.24716351"
                           z3="6.24394"
                           zFract="0.2810054"/>
                     <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="2.2453"
                           xFract="0.26603081"
                           y3="8.40317"
                           yFract="0.99563626"
                           z3="6.36588"
                           zFract="0.28649325"/>
                     <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="0.00403"
                           xFract="0.00047749"
                           y3="8.40992"
                           yFract="0.99643602"
                           z3="4.26259"
                           zFract="0.19183573"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03949"
                           xFract="0.00467891"
                           y3="0.01071"
                           yFract="0.00126896"
                           z3="8.44513"
                           zFract="0.38006886"/>
                     <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="2.15446"
                           xFract="0.25526777"
                           y3="2.1142"
                           yFract="0.25049763"
                           z3="4.13574"
                           zFract="0.18612691"/>
                     <atom elementType="O"
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                           x3="2.16238"
                           xFract="0.25620616"
                           y3="2.13255"
                           yFract="0.2526718"
                           z3="8.57332"
                           zFract="0.38583798"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27366"
                           xFract="0.50635782"
                           y3="0.01708"
                           yFract="0.0020237"
                           z3="10.14118"
                           zFract="0.45639874"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32085"
                           xFract="0.74891588"
                           y3="4.20093"
                           yFract="0.49774052"
                           z3="4.20996"
                           zFract="0.18946715"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12358"
                           xFract="0.251609"
                           y3="4.21119"
                           yFract="0.49895616"
                           z3="4.22803"
                           zFract="0.19028038"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38552"
                           xFract="0.7565782"
                           y3="0.03864"
                           yFract="0.0045782"
                           z3="8.44791"
                           zFract="0.38019397"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14198"
                           xFract="0.2537891"
                           y3="6.33072"
                           yFract="0.75008531"
                           z3="6.3553"
                           zFract="0.2860171"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23417"
                           xFract="0.50167891"
                           y3="4.19799"
                           yFract="0.49739218"
                           z3="6.37018"
                           zFract="0.28668677"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43449"
                           xFract="0.99934716"
                           y3="6.33225"
                           yFract="0.75026659"
                           z3="4.21906"
                           zFract="0.18987669"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22967"
                           xFract="0.50114573"
                           y3="8.43534"
                           yFract="0.99944787"
                           z3="6.27719"
                           zFract="0.2825018"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12482"
                           xFract="0.25175592"
                           y3="0.0152"
                           yFract="0.00180095"
                           z3="8.4513"
                           zFract="0.38034653"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13096"
                           xFract="0.25248341"
                           y3="4.2167"
                           yFract="0.499609"
                           z3="8.4273"
                           zFract="0.37926643"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31905"
                           xFract="0.74870261"
                           y3="8.43061"
                           yFract="0.99888744"
                           z3="4.18424"
                           zFract="0.18830963"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.43187"
                           xFract="0.99903673"
                           y3="0.02668"
                           yFract="0.00316114"
                           z3="6.34383"
                           zFract="0.2855009"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12374"
                           xFract="0.25162796"
                           y3="8.43475"
                           yFract="0.99937796"
                           z3="4.20572"
                           zFract="0.18927633"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2244"
                           xFract="0.50052133"
                           y3="6.30462"
                           yFract="0.74699289"
                           z3="4.19733"
                           zFract="0.18889874"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23675"
                           xFract="0.5019846"
                           y3="6.27923"
                           yFract="0.7439846"
                           z3="8.61007"
                           zFract="0.3874919"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22713"
                           xFract="0.50084479"
                           y3="2.1017"
                           yFract="0.24901659"
                           z3="4.2145"
                           zFract="0.18967147"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31649"
                           xFract="0.74839929"
                           y3="2.11231"
                           yFract="0.2502737"
                           z3="6.43198"
                           zFract="0.28946805"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23703"
                           xFract="0.50201777"
                           y3="2.15042"
                           yFract="0.2547891"
                           z3="8.69895"
                           zFract="0.3914919"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00112"
                           xFract="0.0001327"
                           y3="2.09906"
                           yFract="0.24870379"
                           z3="8.63909"
                           zFract="0.38879793"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28247"
                           xFract="0.74436848"
                           y3="6.30844"
                           yFract="0.7474455"
                           z3="6.37938"
                           zFract="0.28710081"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43339"
                           xFract="0.99921682"
                           y3="2.11428"
                           yFract="0.25050711"
                           z3="4.19518"
                           zFract="0.18880198"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35886"
                           xFract="0.75341943"
                           y3="4.18981"
                           yFract="0.49642299"
                           z3="8.49306"
                           zFract="0.38222592"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00288"
                           xFract="0.00034123"
                           y3="6.33702"
                           yFract="0.75083175"
                           z3="8.47288"
                           zFract="0.38131773"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43561"
                           xFract="0.99947986"
                           y3="4.18474"
                           yFract="0.49582227"
                           z3="6.3165"
                           zFract="0.28427093"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13775"
                           xFract="0.25328791"
                           y3="2.12639"
                           yFract="0.25194194"
                           z3="6.40678"
                           zFract="0.28833393"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.1102"
                           xFract="0.01305687"
                           y3="2.0887"
                           yFract="0.2474763"
                           z3="6.24382"
                           zFract="0.2810"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.24935"
                           xFract="0.26651066"
                           y3="8.40284"
                           yFract="0.99559716"
                           z3="6.36259"
                           zFract="0.28634518"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="0.00055095"
                           y3="8.41009"
                           yFract="0.99645616"
                           z3="4.26369"
                           zFract="0.19188524"/>
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                           xFract="0.00478199"
                           y3="0.00983"
                           yFract="0.00116469"
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                           zFract="0.38006301"/>
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                           yFract="0.2500"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.50602488"
                           y3="0.01797"
                           yFract="0.00212915"
                           z3="10.13338"
                           zFract="0.4560477"/>
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                           x3="6.32359"
                           xFract="0.74924052"
                           y3="4.20006"
                           yFract="0.49763744"
                           z3="4.20615"
                           zFract="0.18929568"/>
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                           x3="2.12135"
                           xFract="0.25134479"
                           y3="4.21053"
                           yFract="0.49887796"
                           z3="4.22358"
                           zFract="0.19008011"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38718"
                           xFract="0.75677488"
                           y3="0.04004"
                           yFract="0.00474408"
                           z3="8.44958"
                           zFract="0.38026913"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14472"
                           xFract="0.25411374"
                           y3="6.33142"
                           yFract="0.75016825"
                           z3="6.3559"
                           zFract="0.2860441"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23315"
                           xFract="0.50155806"
                           y3="4.19839"
                           yFract="0.49743957"
                           z3="6.3693"
                           zFract="0.28664716"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.4348"
                           xFract="0.99938389"
                           y3="6.33083"
                           yFract="0.75009834"
                           z3="4.21655"
                           zFract="0.18976373"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22684"
                           xFract="0.50081043"
                           y3="8.43456"
                           yFract="0.99935545"
                           z3="6.26999"
                           zFract="0.28217777"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12476"
                           xFract="0.25174882"
                           y3="0.01448"
                           yFract="0.00171564"
                           z3="8.45306"
                           zFract="0.38042574"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1295"
                           xFract="0.25231043"
                           y3="4.21656"
                           yFract="0.49959242"
                           z3="8.42799"
                           zFract="0.37929748"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32157"
                           xFract="0.74900118"
                           y3="8.43092"
                           yFract="0.99892417"
                           z3="4.18697"
                           zFract="0.18843249"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.43041"
                           xFract="0.99886374"
                           y3="0.0259"
                           yFract="0.00306872"
                           z3="6.34344"
                           zFract="0.28548335"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12137"
                           xFract="0.25134716"
                           y3="8.43616"
                           yFract="0.99954502"
                           z3="4.20769"
                           zFract="0.18936499"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22576"
                           xFract="0.50068246"
                           y3="6.30532"
                           yFract="0.74707583"
                           z3="4.20172"
                           zFract="0.18909631"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23786"
                           xFract="0.50211611"
                           y3="6.28216"
                           yFract="0.74433175"
                           z3="8.60875"
                           zFract="0.38743249"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22677"
                           xFract="0.50080213"
                           y3="2.10195"
                           yFract="0.24904621"
                           z3="4.21849"
                           zFract="0.18985104"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31394"
                           xFract="0.74809716"
                           y3="2.11075"
                           yFract="0.25008886"
                           z3="6.43357"
                           zFract="0.2895396"/>
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                           id="a28"
                           x3="4.23632"
                           xFract="0.50193365"
                           y3="2.14752"
                           yFract="0.2544455"
                           z3="8.69818"
                           zFract="0.39145725"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00186"
                           xFract="0.00022038"
                           y3="2.09828"
                           yFract="0.24861137"
                           z3="8.64147"
                           zFract="0.38890504"/>
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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="a32"
                           x3="6.27911"
                           xFract="0.74397038"
                           y3="6.31185"
                           yFract="0.74784953"
                           z3="6.38054"
                           zFract="0.28715302"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43265"
                           xFract="0.99912915"
                           y3="2.11358"
                           yFract="0.25042417"
                           z3="4.19365"
                           zFract="0.18873312"/>
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                           id="a35"
                           x3="6.36167"
                           xFract="0.75375237"
                           y3="4.1899"
                           yFract="0.49643365"
                           z3="8.49551"
                           zFract="0.38233618"/>
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                           id="a36"
                           x3="0.00275"
                           xFract="0.00032583"
                           y3="6.33899"
                           yFract="0.75106517"
                           z3="8.47495"
                           zFract="0.38141089"/>
                     <atom elementType="Zn"
                           id="a37"
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                           xFract="0.99943957"
                           y3="4.18471"
                           yFract="0.49581872"
                           z3="6.31712"
                           zFract="0.28429883"/>
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                           x3="2.14062"
                           xFract="0.25362796"
                           y3="2.12486"
                           yFract="0.25176066"
                           z3="6.40692"
                           zFract="0.28834023"/>
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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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                           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="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="0.11274"
                           xFract="0.01335782"
                           y3="2.09301"
                           yFract="0.24798697"
                           z3="6.24363"
                           zFract="0.28099145"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26718957"
                           y3="8.40229"
                           yFract="0.99553199"
                           z3="6.35758"
                           zFract="0.28611971"/>
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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="0.00066825"
                           y3="8.41036"
                           yFract="0.99648815"
                           z3="4.26577"
                           zFract="0.19197885"/>
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                           xFract="0.00495735"
                           y3="0.00841"
                           yFract="0.00099645"
                           z3="8.44467"
                           zFract="0.38004815"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.26683"
                           xFract="0.50554858"
                           y3="0.01925"
                           yFract="0.00228081"
                           z3="10.12218"
                           zFract="0.45554365"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32752"
                           xFract="0.74970616"
                           y3="4.1988"
                           yFract="0.49748815"
                           z3="4.20068"
                           zFract="0.1890495"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11814"
                           xFract="0.25096445"
                           y3="4.20959"
                           yFract="0.49876659"
                           z3="4.21718"
                           zFract="0.18979208"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38956"
                           xFract="0.75705687"
                           y3="0.04206"
                           yFract="0.00498341"
                           z3="8.45198"
                           zFract="0.38037714"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14867"
                           xFract="0.25458175"
                           y3="6.33243"
                           yFract="0.75028791"
                           z3="6.35677"
                           zFract="0.28608326"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2317"
                           xFract="0.50138626"
                           y3="4.19897"
                           yFract="0.49750829"
                           z3="6.36803"
                           zFract="0.28659001"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43526"
                           xFract="0.99943839"
                           y3="6.32879"
                           yFract="0.74985664"
                           z3="4.21294"
                           zFract="0.18960126"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22276"
                           xFract="0.50032701"
                           y3="8.43345"
                           yFract="0.99922393"
                           z3="6.25964"
                           zFract="0.28171197"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12467"
                           xFract="0.25173815"
                           y3="0.01344"
                           yFract="0.00159242"
                           z3="8.4556"
                           zFract="0.38054005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12739"
                           xFract="0.25206043"
                           y3="4.21636"
                           yFract="0.49956872"
                           z3="8.42897"
                           zFract="0.37934158"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32519"
                           xFract="0.74943009"
                           y3="8.43138"
                           yFract="0.99897867"
                           z3="4.1909"
                           zFract="0.18860936"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.42832"
                           xFract="0.99861611"
                           y3="0.02477"
                           yFract="0.00293483"
                           z3="6.34288"
                           zFract="0.28545815"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11797"
                           xFract="0.25094431"
                           y3="8.43818"
                           yFract="0.99978436"
                           z3="4.21053"
                           zFract="0.1894928"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22772"
                           xFract="0.50091469"
                           y3="6.30633"
                           yFract="0.7471955"
                           z3="4.20802"
                           zFract="0.18937984"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23945"
                           xFract="0.5023045"
                           y3="6.28637"
                           yFract="0.74483057"
                           z3="8.60685"
                           zFract="0.38734698"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22625"
                           xFract="0.50074052"
                           y3="2.1023"
                           yFract="0.24908768"
                           z3="4.22422"
                           zFract="0.19010891"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31029"
                           xFract="0.74766469"
                           y3="2.1085"
                           yFract="0.24982227"
                           z3="6.43584"
                           zFract="0.28964176"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2353"
                           xFract="0.5018128"
                           y3="2.14335"
                           yFract="0.25395142"
                           z3="8.69706"
                           zFract="0.39140684"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00292"
                           xFract="0.00034597"
                           y3="2.09716"
                           yFract="0.24847867"
                           z3="8.6449"
                           zFract="0.38905941"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.27428"
                           xFract="0.7433981"
                           y3="6.31676"
                           yFract="0.74843128"
                           z3="6.38221"
                           zFract="0.28722817"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43159"
                           xFract="0.99900355"
                           y3="2.11258"
                           yFract="0.25030569"
                           z3="4.19145"
                           zFract="0.18863411"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3657"
                           xFract="0.75422986"
                           y3="4.19003"
                           yFract="0.49644905"
                           z3="8.49903"
                           zFract="0.3824946"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00258"
                           xFract="0.00030569"
                           y3="6.34181"
                           yFract="0.75139929"
                           z3="8.47794"
                           zFract="0.38154545"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43479"
                           xFract="0.9993827"
                           y3="4.18467"
                           yFract="0.49581398"
                           z3="6.31802"
                           zFract="0.28433933"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.14476"
                           xFract="0.25411848"
                           y3="2.12266"
                           yFract="0.2515"
                           z3="6.40711"
                           zFract="0.28834878"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.11639"
                           xFract="0.01379028"
                           y3="2.0992"
                           yFract="0.24872038"
                           z3="6.24335"
                           zFract="0.28097885"/>
                     <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="2.26331"
                           xFract="0.26816469"
                           y3="8.40151"
                           yFract="0.99543957"
                           z3="6.35038"
                           zFract="0.28579568"/>
                     <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="0.00707"
                           xFract="0.00083768"
                           y3="8.41074"
                           yFract="0.99653318"
                           z3="4.26876"
                           zFract="0.19211341"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04396"
                           xFract="0.00520853"
                           y3="0.00637"
                           yFract="0.00075474"
                           z3="8.4442"
                           zFract="0.380027"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25550474"
                           y3="2.11524"
                           yFract="0.25062085"
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                           zFract="0.18635014"/>
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                           yFract="0.25319194"
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                           zFract="0.38593744"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           y3="1.90829"
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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.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>
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                  <atomArray>
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                           xFract="0.50548223"
                           y3="0.01936"
                           yFract="0.00229384"
                           z3="10.12482"
                           zFract="0.45566247"/>
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                           x3="6.32705"
                           xFract="0.74965047"
                           y3="4.19841"
                           yFract="0.49744194"
                           z3="4.20064"
                           zFract="0.1890477"/>
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                           id="a3"
                           x3="2.1188"
                           xFract="0.25104265"
                           y3="4.20953"
                           yFract="0.49875948"
                           z3="4.21636"
                           zFract="0.18975518"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3901"
                           xFract="0.75712085"
                           y3="0.04346"
                           yFract="0.00514929"
                           z3="8.45291"
                           zFract="0.38041899"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.15024"
                           xFract="0.25476777"
                           y3="6.33192"
                           yFract="0.75022749"
                           z3="6.35706"
                           zFract="0.28609631"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23232"
                           xFract="0.50145972"
                           y3="4.20001"
                           yFract="0.49763152"
                           z3="6.36911"
                           zFract="0.28663861"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43525"
                           xFract="0.9994372"
                           y3="6.32873"
                           yFract="0.74984953"
                           z3="4.21309"
                           zFract="0.18960801"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22147"
                           xFract="0.50017417"
                           y3="8.43424"
                           yFract="0.99931754"
                           z3="6.25464"
                           zFract="0.28148695"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12472"
                           xFract="0.25174408"
                           y3="0.01307"
                           yFract="0.00154858"
                           z3="8.45582"
                           zFract="0.38054995"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12669"
                           xFract="0.25197749"
                           y3="4.21656"
                           yFract="0.49959242"
                           z3="8.42948"
                           zFract="0.37936454"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32512"
                           xFract="0.7494218"
                           y3="8.43165"
                           yFract="0.99901066"
                           z3="4.19117"
                           zFract="0.18862151"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.4274"
                           xFract="0.99850711"
                           y3="0.02453"
                           yFract="0.0029064"
                           z3="6.34304"
                           zFract="0.28546535"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11816"
                           xFract="0.25096682"
                           y3="8.43844"
                           yFract="0.99981517"
                           z3="4.20993"
                           zFract="0.1894658"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22798"
                           xFract="0.5009455"
                           y3="6.30821"
                           yFract="0.74741825"
                           z3="4.20934"
                           zFract="0.18943924"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23977"
                           xFract="0.50234242"
                           y3="6.28739"
                           yFract="0.74495142"
                           z3="8.60582"
                           zFract="0.38730063"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="4.22635"
                           xFract="0.50075237"
                           y3="2.10235"
                           yFract="0.2490936"
                           z3="4.22553"
                           zFract="0.19016787"/>
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                           id="a27"
                           x3="6.3091"
                           xFract="0.7475237"
                           y3="2.1080"
                           yFract="0.24976303"
                           z3="6.43717"
                           zFract="0.28970162"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23515"
                           xFract="0.50179502"
                           y3="2.14303"
                           yFract="0.25391351"
                           z3="8.69595"
                           zFract="0.39135689"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.00319"
                           xFract="0.00037796"
                           y3="2.09687"
                           yFract="0.24844431"
                           z3="8.64609"
                           zFract="0.38911296"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.2732"
                           xFract="0.74327014"
                           y3="6.31731"
                           yFract="0.74849645"
                           z3="6.38348"
                           zFract="0.28728533"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.43118"
                           xFract="0.99895498"
                           y3="2.11207"
                           yFract="0.25024526"
                           z3="4.19127"
                           zFract="0.18862601"/>
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                           x3="6.36693"
                           xFract="0.75437559"
                           y3="4.19005"
                           yFract="0.49645142"
                           z3="8.49958"
                           zFract="0.38251935"/>
                     <atom elementType="Zn"
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                           xFract="0.00029739"
                           y3="6.34253"
                           yFract="0.7514846"
                           z3="8.47868"
                           zFract="0.38157876"/>
                     <atom elementType="Zn"
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                           xFract="0.99929265"
                           y3="4.18506"
                           yFract="0.49586019"
                           z3="6.31904"
                           zFract="0.28438524"/>
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                           x3="2.14609"
                           xFract="0.25427607"
                           y3="2.12263"
                           yFract="0.25149645"
                           z3="6.40725"
                           zFract="0.28835509"/>
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                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.11733"
                           xFract="0.01390166"
                           y3="2.10095"
                           yFract="0.24892773"
                           z3="6.24327"
                           zFract="0.28097525"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.268109"
                           y3="8.40129"
                           yFract="0.99541351"
                           z3="6.3494"
                           zFract="0.28575158"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
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                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.14">
                  <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="4.26257"
                           xFract="0.50504384"
                           y3="0.02042"
                           yFract="0.00241943"
                           z3="10.12719"
                           zFract="0.45576913"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32199"
                           xFract="0.74905095"
                           y3="4.19708"
                           yFract="0.49728436"
                           z3="4.20347"
                           zFract="0.18917507"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12452"
                           xFract="0.25172038"
                           y3="4.20976"
                           yFract="0.49878673"
                           z3="4.21563"
                           zFract="0.18972232"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3920"
                           xFract="0.75734597"
                           y3="0.05022"
                           yFract="0.00595024"
                           z3="8.45667"
                           zFract="0.38058821"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.15706"
                           xFract="0.25557583"
                           y3="6.32921"
                           yFract="0.7499064"
                           z3="6.35828"
                           zFract="0.28615122"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2363"
                           xFract="0.50193128"
                           y3="4.2057"
                           yFract="0.49830569"
                           z3="6.37592"
                           zFract="0.28694509"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.4350"
                           xFract="0.99940758"
                           y3="6.32946"
                           yFract="0.74993602"
                           z3="4.21584"
                           zFract="0.18973177"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21636"
                           xFract="0.49956872"
                           y3="8.43866"
                           yFract="0.99984123"
                           z3="6.23276"
                           zFract="0.28050225"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12494"
                           xFract="0.25177014"
                           y3="0.01158"
                           yFract="0.00137204"
                           z3="8.45517"
                           zFract="0.3805207"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12424"
                           xFract="0.2516872"
                           y3="4.21776"
                           yFract="0.4997346"
                           z3="8.43123"
                           zFract="0.37944329"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32321"
                           xFract="0.7491955"
                           y3="8.43279"
                           yFract="0.99914573"
                           z3="4.19058"
                           zFract="0.18859496"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.42354"
                           xFract="0.99804976"
                           y3="0.02388"
                           yFract="0.00282938"
                           z3="6.34402"
                           zFract="0.28550945"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12038"
                           xFract="0.25122986"
                           y3="8.4388"
                           yFract="0.99985782"
                           z3="4.20555"
                           zFract="0.18926868"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22854"
                           xFract="0.50101185"
                           y3="6.31696"
                           yFract="0.74845498"
                           z3="4.21386"
                           zFract="0.18964266"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24068"
                           xFract="0.50245024"
                           y3="6.29104"
                           yFract="0.74538389"
                           z3="8.60054"
                           zFract="0.38706301"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22731"
                           xFract="0.50086611"
                           y3="2.10298"
                           yFract="0.24916825"
                           z3="4.2298"
                           zFract="0.19036004"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30401"
                           xFract="0.74692062"
                           y3="2.10623"
                           yFract="0.24955332"
                           z3="6.44343"
                           zFract="0.28998335"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23469"
                           xFract="0.50174052"
                           y3="2.14339"
                           yFract="0.25395616"
                           z3="8.68962"
                           zFract="0.39107201"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0043"
                           xFract="0.00050948"
                           y3="2.09553"
                           yFract="0.24828555"
                           z3="8.65092"
                           zFract="0.38933033"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.26911"
                           xFract="0.74278555"
                           y3="6.31827"
                           yFract="0.74861019"
                           z3="6.3895"
                           zFract="0.28755626"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42949"
                           xFract="0.99875474"
                           y3="2.1097"
                           yFract="0.24996445"
                           z3="4.19149"
                           zFract="0.18863591"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.37163"
                           xFract="0.75493246"
                           y3="4.18995"
                           yFract="0.49643957"
                           z3="8.50067"
                           zFract="0.38256841"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00239"
                           xFract="0.00028318"
                           y3="6.3454"
                           yFract="0.75182464"
                           z3="8.48124"
                           zFract="0.38169397"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.42998"
                           xFract="0.9988128"
                           y3="4.18703"
                           yFract="0.4960936"
                           z3="6.3239"
                           zFract="0.28460396"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.15155"
                           xFract="0.25492299"
                           y3="2.12355"
                           yFract="0.25160545"
                           z3="6.40792"
                           zFract="0.28838524"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.12062"
                           xFract="0.01429147"
                           y3="2.10832"
                           yFract="0.24980095"
                           z3="6.24319"
                           zFract="0.28097165"/>
                     <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="2.25489"
                           xFract="0.26716706"
                           y3="8.40036"
                           yFract="0.99530332"
                           z3="6.34746"
                           zFract="0.28566427"/>
                     <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="0.00796"
                           xFract="0.00094313"
                           y3="8.41105"
                           yFract="0.99656991"
                           z3="4.27681"
                           zFract="0.1924757"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0484"
                           xFract="0.0057346"
                           y3="0.00421"
                           yFract="0.00049882"
                           z3="8.43958"
                           zFract="0.37981908"/>
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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="0.25552962"
                           y3="2.11746"
                           yFract="0.25088389"
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                           zFract="0.18640279"/>
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                           xFract="0.25531517"
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                           yFract="0.25289455"
                           z3="8.57863"
                           zFract="0.38607696"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.49240403"
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                           yFract="0.22216469"
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                           zFract="0.28084563"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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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.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>
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                           x3="4.26167"
                           xFract="0.5049372"
                           y3="0.02074"
                           yFract="0.00245735"
                           z3="10.12479"
                           zFract="0.45566112"/>
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                           xFract="0.74886019"
                           y3="4.1970"
                           yFract="0.49727488"
                           z3="4.20477"
                           zFract="0.18923357"/>
                     <atom elementType="Ni"
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                           x3="2.12619"
                           xFract="0.25191825"
                           y3="4.20994"
                           yFract="0.49880806"
                           z3="4.21637"
                           zFract="0.18975563"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.39213"
                           xFract="0.75736137"
                           y3="0.05138"
                           yFract="0.00608768"
                           z3="8.45712"
                           zFract="0.38060846"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.15802"
                           xFract="0.25568957"
                           y3="6.32868"
                           yFract="0.7498436"
                           z3="6.35843"
                           zFract="0.28615797"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23725"
                           xFract="0.50204384"
                           y3="4.20687"
                           yFract="0.49844431"
                           z3="6.37751"
                           zFract="0.28701665"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.4349"
                           xFract="0.99939573"
                           y3="6.32986"
                           yFract="0.74998341"
                           z3="4.21685"
                           zFract="0.18977723"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21578"
                           xFract="0.4995"
                           y3="8.43958"
                           yFract="0.99995024"
                           z3="6.2296"
                           zFract="0.28036004"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12496"
                           xFract="0.25177251"
                           y3="0.01139"
                           yFract="0.00134953"
                           z3="8.45461"
                           zFract="0.3804955"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12406"
                           xFract="0.25166588"
                           y3="4.21802"
                           yFract="0.4997654"
                           z3="8.43135"
                           zFract="0.37944869"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32247"
                           xFract="0.74910782"
                           y3="8.43295"
                           yFract="0.99916469"
                           z3="4.18996"
                           zFract="0.18856706"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.42303"
                           xFract="0.99798934"
                           y3="0.0239"
                           yFract="0.00283175"
                           z3="6.34424"
                           zFract="0.28551935"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12111"
                           xFract="0.25131635"
                           y3="8.43863"
                           yFract="0.99983768"
                           z3="4.20439"
                           zFract="0.18921647"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22845"
                           xFract="0.50100118"
                           y3="6.31838"
                           yFract="0.74862322"
                           z3="4.21414"
                           zFract="0.18965527"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="4.24066"
                           xFract="0.50244787"
                           y3="6.29133"
                           yFract="0.74541825"
                           z3="8.59955"
                           zFract="0.38701845"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50089929"
                           y3="2.10319"
                           yFract="0.24919313"
                           z3="4.22998"
                           zFract="0.19036814"/>
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                           id="a27"
                           x3="6.30331"
                           xFract="0.74683768"
                           y3="2.1061"
                           yFract="0.24953791"
                           z3="6.44447"
                           zFract="0.29003015"/>
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                           id="a28"
                           x3="4.23469"
                           xFract="0.50174052"
                           y3="2.14397"
                           yFract="0.25402488"
                           z3="8.68826"
                           zFract="0.3910108"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00445"
                           xFract="0.00052725"
                           y3="2.09531"
                           yFract="0.24825948"
                           z3="8.6515"
                           zFract="0.38935644"/>
                     <atom elementType="Cu"
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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="a32"
                           x3="6.2687"
                           xFract="0.74273697"
                           y3="6.31798"
                           yFract="0.74857583"
                           z3="6.3905"
                           zFract="0.28760126"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.42928"
                           xFract="0.99872986"
                           y3="2.10932"
                           yFract="0.24991943"
                           z3="4.19183"
                           zFract="0.18865122"/>
                     <atom elementType="Zn"
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                           x3="6.3721"
                           xFract="0.75498815"
                           y3="4.18988"
                           yFract="0.49643128"
                           z3="8.50043"
                           zFract="0.38255761"/>
                     <atom elementType="Zn"
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                           x3="0.00242"
                           xFract="0.00028673"
                           y3="6.34574"
                           yFract="0.75186493"
                           z3="8.48141"
                           zFract="0.38170162"/>
                     <atom elementType="Zn"
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                           x3="8.42918"
                           xFract="0.99871801"
                           y3="4.18739"
                           yFract="0.49613626"
                           z3="6.3247"
                           zFract="0.28463996"/>
                     <atom elementType="Zn"
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                           xFract="0.25500355"
                           y3="2.1240"
                           yFract="0.25165877"
                           z3="6.40804"
                           zFract="0.28839064"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.01431754"
                           y3="2.1093"
                           yFract="0.24991706"
                           z3="6.24327"
                           zFract="0.28097525"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.17">
                  <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="4.26124"
                           xFract="0.50488626"
                           y3="0.02097"
                           yFract="0.0024846"
                           z3="10.1352"
                           zFract="0.45612961"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.30795"
                           xFract="0.74738744"
                           y3="4.1979"
                           yFract="0.49738152"
                           z3="4.21606"
                           zFract="0.18974167"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13858"
                           xFract="0.25338626"
                           y3="4.21166"
                           yFract="0.49901185"
                           z3="4.22778"
                           zFract="0.19026913"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.39092"
                           xFract="0.75721801"
                           y3="0.05619"
                           yFract="0.00665758"
                           z3="8.45826"
                           zFract="0.38065977"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.15887"
                           xFract="0.25579028"
                           y3="6.32701"
                           yFract="0.74964573"
                           z3="6.35898"
                           zFract="0.28618272"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23957"
                           xFract="0.50231872"
                           y3="4.21322"
                           yFract="0.49919668"
                           z3="6.3838"
                           zFract="0.28729973"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43448"
                           xFract="0.99934597"
                           y3="6.33263"
                           yFract="0.75031161"
                           z3="4.22518"
                           zFract="0.19015212"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21487"
                           xFract="0.49939218"
                           y3="0.00059"
                           yFract="0.00006991"
                           z3="6.22186"
                           zFract="0.2800117"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12579"
                           xFract="0.25187085"
                           y3="0.01118"
                           yFract="0.00132464"
                           z3="8.44888"
                           zFract="0.38023762"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12539"
                           xFract="0.25182346"
                           y3="4.21932"
                           yFract="0.49991943"
                           z3="8.42913"
                           zFract="0.37934878"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31767"
                           xFract="0.7485391"
                           y3="8.43337"
                           yFract="0.99921445"
                           z3="4.18366"
                           zFract="0.18828353"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.42269"
                           xFract="0.99794905"
                           y3="0.02546"
                           yFract="0.00301659"
                           z3="6.34481"
                           zFract="0.285545"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12437"
                           xFract="0.25170261"
                           y3="8.4363"
                           yFract="0.99956161"
                           z3="4.19773"
                           zFract="0.18891674"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22691"
                           xFract="0.50081872"
                           y3="6.32025"
                           yFract="0.74884479"
                           z3="4.21199"
                           zFract="0.18955851"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23942"
                           xFract="0.50230095"
                           y3="6.2906"
                           yFract="0.74533175"
                           z3="8.59461"
                           zFract="0.38679613"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23001"
                           xFract="0.50118602"
                           y3="2.1069"
                           yFract="0.2496327"
                           z3="4.22509"
                           zFract="0.19014806"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30196"
                           xFract="0.74667773"
                           y3="2.10685"
                           yFract="0.24962678"
                           z3="6.44881"
                           zFract="0.29022547"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23515"
                           xFract="0.50179502"
                           y3="2.14903"
                           yFract="0.25462441"
                           z3="8.67986"
                           zFract="0.39063276"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00529"
                           xFract="0.00062678"
                           y3="2.09391"
                           yFract="0.2480936"
                           z3="8.65181"
                           zFract="0.38937039"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.26892"
                           xFract="0.74276303"
                           y3="6.31447"
                           yFract="0.74815995"
                           z3="6.39382"
                           zFract="0.28775068"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42914"
                           xFract="0.99871327"
                           y3="2.10881"
                           yFract="0.249859"
                           z3="4.19598"
                           zFract="0.18883798"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.37179"
                           xFract="0.75495142"
                           y3="4.18908"
                           yFract="0.49633649"
                           z3="8.49587"
                           zFract="0.38235239"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00336"
                           xFract="0.0003981"
                           y3="6.34669"
                           yFract="0.75197749"
                           z3="8.47994"
                           zFract="0.38163546"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.42504"
                           xFract="0.99822749"
                           y3="4.18821"
                           yFract="0.49623341"
                           z3="6.32621"
                           zFract="0.28470792"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.15211"
                           xFract="0.25498934"
                           y3="2.12858"
                           yFract="0.25220142"
                           z3="6.4083"
                           zFract="0.28840234"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.11862"
                           xFract="0.0140545"
                           y3="2.11272"
                           yFract="0.25032227"
                           z3="6.24515"
                           zFract="0.28105986"/>
                     <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="2.22833"
                           xFract="0.26402014"
                           y3="8.40092"
                           yFract="0.99536967"
                           z3="6.35454"
                           zFract="0.2859829"/>
                     <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="0.00655"
                           xFract="0.00077607"
                           y3="8.41108"
                           yFract="0.99657346"
                           z3="4.27835"
                           zFract="0.192545"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04743"
                           xFract="0.00561967"
                           y3="0.00446"
                           yFract="0.00052844"
                           z3="8.43641"
                           zFract="0.37967642"/>
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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="0.25570853"
                           y3="2.11903"
                           yFract="0.25106991"
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                           xFract="0.25531398"
                           y3="2.13144"
                           yFract="0.25254028"
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                           zFract="0.38615977"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49252725"
                           y3="1.87443"
                           yFract="0.22208886"
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                           zFract="0.28077543"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.73495853"
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                           xFract="0.2500"
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                           xFract="0.27412085"
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                           yFract="0.50657227"
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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>
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                  <atomArray>
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                           x3="4.26042"
                           xFract="0.5047891"
                           y3="0.02135"
                           yFract="0.00252962"
                           z3="10.13196"
                           zFract="0.4559838"/>
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                           x3="6.30574"
                           xFract="0.74712559"
                           y3="4.19799"
                           yFract="0.49739218"
                           z3="4.21813"
                           zFract="0.18983483"/>
                     <atom elementType="Ni"
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                           x3="2.14073"
                           xFract="0.253641"
                           y3="4.21194"
                           yFract="0.49904502"
                           z3="4.23013"
                           zFract="0.19037489"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.39068"
                           xFract="0.75718957"
                           y3="0.05712"
                           yFract="0.00676777"
                           z3="8.4585"
                           zFract="0.38067057"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.15853"
                           xFract="0.25575"
                           y3="6.32689"
                           yFract="0.74963152"
                           z3="6.35918"
                           zFract="0.28619172"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23953"
                           xFract="0.50231398"
                           y3="4.21435"
                           yFract="0.49933057"
                           z3="6.38412"
                           zFract="0.28731413"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43446"
                           xFract="0.9993436"
                           y3="6.33297"
                           yFract="0.7503519"
                           z3="4.22685"
                           zFract="0.19022727"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21461"
                           xFract="0.49936137"
                           y3="0.00059"
                           yFract="0.00006991"
                           z3="6.22033"
                           zFract="0.27994284"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12575"
                           xFract="0.25186611"
                           y3="0.01117"
                           yFract="0.00132346"
                           z3="8.44762"
                           zFract="0.38018092"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12559"
                           xFract="0.25184716"
                           y3="4.21954"
                           yFract="0.4999455"
                           z3="8.42859"
                           zFract="0.37932448"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31695"
                           xFract="0.74845379"
                           y3="8.43352"
                           yFract="0.99923223"
                           z3="4.18249"
                           zFract="0.18823087"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.42276"
                           xFract="0.99795735"
                           y3="0.02587"
                           yFract="0.00306517"
                           z3="6.34474"
                           zFract="0.28554185"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12465"
                           xFract="0.25173578"
                           y3="8.43589"
                           yFract="0.99951303"
                           z3="4.19663"
                           zFract="0.18886724"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22663"
                           xFract="0.50078555"
                           y3="6.32037"
                           yFract="0.748859"
                           z3="4.21148"
                           zFract="0.18953555"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="4.23922"
                           xFract="0.50227725"
                           y3="6.29047"
                           yFract="0.74531635"
                           z3="8.59365"
                           zFract="0.38675293"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="4.23059"
                           xFract="0.50125474"
                           y3="2.10787"
                           yFract="0.24974763"
                           z3="4.22368"
                           zFract="0.19008461"/>
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                           id="a27"
                           x3="6.3018"
                           xFract="0.74665877"
                           y3="2.10686"
                           yFract="0.24962796"
                           z3="6.44969"
                           zFract="0.29026508"/>
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                           id="a28"
                           x3="4.23524"
                           xFract="0.50180569"
                           y3="2.14993"
                           yFract="0.25473104"
                           z3="8.67802"
                           zFract="0.39054995"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00556"
                           xFract="0.00065877"
                           y3="2.09358"
                           yFract="0.2480545"
                           z3="8.65177"
                           zFract="0.38936859"/>
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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="a32"
                           x3="6.26909"
                           xFract="0.74278318"
                           y3="6.31405"
                           yFract="0.74811019"
                           z3="6.39436"
                           zFract="0.28777498"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.42914"
                           xFract="0.99871327"
                           y3="2.10888"
                           yFract="0.2498673"
                           z3="4.19685"
                           zFract="0.18887714"/>
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                           x3="6.37187"
                           xFract="0.7549609"
                           y3="4.18889"
                           yFract="0.49631398"
                           z3="8.49497"
                           zFract="0.38231188"/>
                     <atom elementType="Zn"
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                           x3="0.00362"
                           xFract="0.00042891"
                           y3="6.34691"
                           yFract="0.75200355"
                           z3="8.47956"
                           zFract="0.38161836"/>
                     <atom elementType="Zn"
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                           x3="8.42418"
                           xFract="0.99812559"
                           y3="4.18825"
                           yFract="0.49623815"
                           z3="6.32615"
                           zFract="0.28470522"/>
                     <atom elementType="Zn"
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                           xFract="0.25495735"
                           y3="2.12943"
                           yFract="0.25230213"
                           z3="6.40827"
                           zFract="0.28840099"/>
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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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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.11803"
                           xFract="0.0139846"
                           y3="2.11352"
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                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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="4.25716"
                           xFract="0.50440284"
                           y3="0.02287"
                           yFract="0.00270972"
                           z3="10.11911"
                           zFract="0.45540549"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.29694"
                           xFract="0.74608294"
                           y3="4.19835"
                           yFract="0.49743483"
                           z3="4.22635"
                           zFract="0.19020477"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.14929"
                           xFract="0.25465521"
                           y3="4.21304"
                           yFract="0.49917536"
                           z3="4.23949"
                           zFract="0.19079613"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38973"
                           xFract="0.75707701"
                           y3="0.06085"
                           yFract="0.00720972"
                           z3="8.45945"
                           zFract="0.38071332"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.15716"
                           xFract="0.25558768"
                           y3="6.3264"
                           yFract="0.74957346"
                           z3="6.35999"
                           zFract="0.28622817"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23938"
                           xFract="0.50229621"
                           y3="4.21885"
                           yFract="0.49986374"
                           z3="6.38538"
                           zFract="0.28737084"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43438"
                           xFract="0.99933412"
                           y3="6.33432"
                           yFract="0.75051185"
                           z3="4.23348"
                           zFract="0.19052565"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2136"
                           xFract="0.49924171"
                           y3="0.00055"
                           yFract="0.00006517"
                           z3="6.21426"
                           zFract="0.27966967"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12561"
                           xFract="0.25184953"
                           y3="0.0111"
                           yFract="0.00131517"
                           z3="8.44259"
                           zFract="0.37995455"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12636"
                           xFract="0.25193839"
                           y3="4.22042"
                           yFract="0.50004976"
                           z3="8.42644"
                           zFract="0.37922772"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31407"
                           xFract="0.74811256"
                           y3="8.43414"
                           yFract="0.99930569"
                           z3="4.1778"
                           zFract="0.1880198"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.42302"
                           xFract="0.99798815"
                           y3="0.0275"
                           yFract="0.00325829"
                           z3="6.34448"
                           zFract="0.28553015"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12575"
                           xFract="0.25186611"
                           y3="8.43425"
                           yFract="0.99931872"
                           z3="4.19224"
                           zFract="0.18866967"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22551"
                           xFract="0.50065284"
                           y3="6.32084"
                           yFract="0.74891469"
                           z3="4.20944"
                           zFract="0.18944374"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23845"
                           xFract="0.50218602"
                           y3="6.28994"
                           yFract="0.74525355"
                           z3="8.58982"
                           zFract="0.38658056"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23287"
                           xFract="0.50152488"
                           y3="2.1117"
                           yFract="0.25020142"
                           z3="4.21808"
                           zFract="0.18983258"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30116"
                           xFract="0.74658294"
                           y3="2.10687"
                           yFract="0.24962915"
                           z3="6.45318"
                           zFract="0.29042214"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2356"
                           xFract="0.50184834"
                           y3="2.15347"
                           yFract="0.25515047"
                           z3="8.67069"
                           zFract="0.39022007"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00664"
                           xFract="0.00078673"
                           y3="2.09227"
                           yFract="0.24789929"
                           z3="8.65161"
                           zFract="0.38936139"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.26978"
                           xFract="0.74286493"
                           y3="6.3124"
                           yFract="0.74791469"
                           z3="6.39654"
                           zFract="0.28787309"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42914"
                           xFract="0.99871327"
                           y3="2.10919"
                           yFract="0.24990403"
                           z3="4.20033"
                           zFract="0.18903375"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.37217"
                           xFract="0.75499645"
                           y3="4.18817"
                           yFract="0.49622867"
                           z3="8.49139"
                           zFract="0.38215077"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00466"
                           xFract="0.00055213"
                           y3="6.3478"
                           yFract="0.752109"
                           z3="8.47807"
                           zFract="0.38155131"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.42079"
                           xFract="0.99772393"
                           y3="4.18841"
                           yFract="0.49625711"
                           z3="6.32593"
                           zFract="0.28469532"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.15077"
                           xFract="0.25483057"
                           y3="2.13279"
                           yFract="0.25270024"
                           z3="6.40816"
                           zFract="0.28839604"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.11565"
                           xFract="0.01370261"
                           y3="2.1167"
                           yFract="0.25079384"
                           z3="6.24784"
                           zFract="0.28118092"/>
                     <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="2.20415"
                           xFract="0.26115521"
                           y3="8.40194"
                           yFract="0.99549052"
                           z3="6.3609"
                           zFract="0.28626913"/>
                     <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="0.0052"
                           xFract="0.00061611"
                           y3="8.41144"
                           yFract="0.99661611"
                           z3="4.27726"
                           zFract="0.19249595"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04495"
                           xFract="0.00532583"
                           y3="0.00467"
                           yFract="0.00055332"
                           z3="8.4351"
                           zFract="0.37961746"/>
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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="0.25599526"
                           y3="2.12033"
                           yFract="0.25122393"
                           z3="4.13611"
                           zFract="0.18614356"/>
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                           xFract="0.25539218"
                           y3="2.13017"
                           yFract="0.25238981"
                           z3="8.58137"
                           zFract="0.38620027"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49259005"
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                           yFract="0.22305213"
                           z3="6.23687"
                           zFract="0.28068722"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74653318"
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                           yFract="0.24990047"
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                           yFract="0.24577844"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.27356991"
                           y3="4.27537"
                           yFract="0.50656043"
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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="0.25797275"
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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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                  <atomArray>
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                           xFract="0.50458057"
                           y3="0.02217"
                           yFract="0.00262678"
                           z3="10.12501"
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                           xFract="0.74656161"
                           y3="4.19819"
                           yFract="0.49741588"
                           z3="4.22258"
                           zFract="0.1900351"/>
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                           x3="2.14536"
                           xFract="0.25418957"
                           y3="4.21254"
                           yFract="0.49911611"
                           z3="4.2352"
                           zFract="0.19060306"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75712915"
                           y3="0.05914"
                           yFract="0.00700711"
                           z3="8.45901"
                           zFract="0.38069352"/>
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                           id="a7"
                           x3="2.15779"
                           xFract="0.25566232"
                           y3="6.32662"
                           yFract="0.74959953"
                           z3="6.35962"
                           zFract="0.28621152"/>
                     <atom elementType="Ni"
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                           x3="4.23945"
                           xFract="0.5023045"
                           y3="4.21678"
                           yFract="0.49961848"
                           z3="6.3848"
                           zFract="0.28734473"/>
                     <atom elementType="Ni"
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                           x3="8.43441"
                           xFract="0.99933768"
                           y3="6.3337"
                           yFract="0.75043839"
                           z3="4.23043"
                           zFract="0.19038839"/>
                     <atom elementType="Ni"
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                           x3="4.21407"
                           xFract="0.49929739"
                           y3="0.00056"
                           yFract="0.00006635"
                           z3="6.21704"
                           zFract="0.27979478"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12568"
                           xFract="0.25185782"
                           y3="0.01113"
                           yFract="0.00131872"
                           z3="8.44489"
                           zFract="0.38005806"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.12601"
                           xFract="0.25189692"
                           y3="4.22002"
                           yFract="0.50000237"
                           z3="8.42743"
                           zFract="0.37927228"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31539"
                           xFract="0.74826896"
                           y3="8.43385"
                           yFract="0.99927133"
                           z3="4.17995"
                           zFract="0.18811656"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.4229"
                           xFract="0.99797393"
                           y3="0.02675"
                           yFract="0.00316943"
                           z3="6.3446"
                           zFract="0.28553555"/>
                     <atom elementType="Mg"
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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="0.25180687"
                           y3="8.4350"
                           yFract="0.99940758"
                           z3="4.19425"
                           zFract="0.18876013"/>
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                           xFract="0.50071327"
                           y3="6.32062"
                           yFract="0.74888863"
                           z3="4.21038"
                           zFract="0.18948605"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50222749"
                           y3="6.29018"
                           yFract="0.74528199"
                           z3="8.59158"
                           zFract="0.38665977"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50140047"
                           y3="2.10994"
                           yFract="0.24999289"
                           z3="4.22065"
                           zFract="0.18994824"/>
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                           xFract="0.74661848"
                           y3="2.10686"
                           yFract="0.24962796"
                           z3="6.45158"
                           zFract="0.29035014"/>
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                           x3="4.23544"
                           xFract="0.50182938"
                           y3="2.15184"
                           yFract="0.25495735"
                           z3="8.67405"
                           zFract="0.39037129"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00614"
                           xFract="0.00072749"
                           y3="2.09287"
                           yFract="0.24797038"
                           z3="8.65169"
                           zFract="0.38936499"/>
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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="6.26946"
                           xFract="0.74282701"
                           y3="6.31316"
                           yFract="0.74800474"
                           z3="6.39554"
                           zFract="0.28782808"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.42914"
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                           y3="2.10905"
                           yFract="0.24988744"
                           z3="4.19873"
                           zFract="0.18896175"/>
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                           x3="6.37203"
                           xFract="0.75497986"
                           y3="4.1885"
                           yFract="0.49626777"
                           z3="8.49303"
                           zFract="0.38222457"/>
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                           xFract="0.00049645"
                           y3="6.34739"
                           yFract="0.75206043"
                           z3="8.47876"
                           zFract="0.38158236"/>
                     <atom elementType="Zn"
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                           xFract="0.99790877"
                           y3="4.18834"
                           yFract="0.49624882"
                           z3="6.32603"
                           zFract="0.28469982"/>
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                           xFract="0.25488863"
                           y3="2.13125"
                           yFract="0.25251777"
                           z3="6.40821"
                           zFract="0.28839829"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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="4.25784"
                           xFract="0.50448341"
                           y3="0.02292"
                           yFract="0.00271564"
                           z3="10.12493"
                           zFract="0.45566742"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.30126"
                           xFract="0.74659479"
                           y3="4.19748"
                           yFract="0.49733175"
                           z3="4.22283"
                           zFract="0.19004635"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.14491"
                           xFract="0.25413626"
                           y3="4.21207"
                           yFract="0.49906043"
                           z3="4.23733"
                           zFract="0.19069892"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38978"
                           xFract="0.75708294"
                           y3="0.0601"
                           yFract="0.00712085"
                           z3="8.45986"
                           zFract="0.38073177"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1540"
                           xFract="0.25521327"
                           y3="6.32818"
                           yFract="0.74978436"
                           z3="6.3607"
                           zFract="0.28626013"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23662"
                           xFract="0.50196919"
                           y3="4.21706"
                           yFract="0.49965166"
                           z3="6.37993"
                           zFract="0.28712556"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43489"
                           xFract="0.99939455"
                           y3="6.33239"
                           yFract="0.75028318"
                           z3="4.23189"
                           zFract="0.1904541"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2140"
                           xFract="0.4992891"
                           y3="-0.00006"
                           yFract="-0.00000711"
                           z3="6.2148"
                           zFract="0.27969397"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1248"
                           xFract="0.25175355"
                           y3="0.01135"
                           yFract="0.00134479"
                           z3="8.44327"
                           zFract="0.37998515"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12549"
                           xFract="0.25183531"
                           y3="4.22004"
                           yFract="0.50000474"
                           z3="8.42649"
                           zFract="0.37922997"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31647"
                           xFract="0.74839692"
                           y3="8.43463"
                           yFract="0.99936374"
                           z3="4.17964"
                           zFract="0.18810261"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.42376"
                           xFract="0.99807583"
                           y3="0.02793"
                           yFract="0.00330924"
                           z3="6.34322"
                           zFract="0.28547345"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12273"
                           xFract="0.25150829"
                           y3="8.43506"
                           yFract="0.99941469"
                           z3="4.19484"
                           zFract="0.18878668"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22598"
                           xFract="0.50070853"
                           y3="6.31976"
                           yFract="0.74878673"
                           z3="4.20942"
                           zFract="0.18944284"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23928"
                           xFract="0.50228436"
                           y3="6.29048"
                           yFract="0.74531754"
                           z3="8.5908"
                           zFract="0.38662466"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23314"
                           xFract="0.50155687"
                           y3="2.11253"
                           yFract="0.25029976"
                           z3="4.21581"
                           zFract="0.18973042"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30189"
                           xFract="0.74666943"
                           y3="2.10534"
                           yFract="0.24944787"
                           z3="6.45309"
                           zFract="0.29041809"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23571"
                           xFract="0.50186137"
                           y3="2.15128"
                           yFract="0.254891"
                           z3="8.67101"
                           zFract="0.39023447"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00725"
                           xFract="0.000859"
                           y3="2.09219"
                           yFract="0.24788981"
                           z3="8.65116"
                           zFract="0.38934113"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.27063"
                           xFract="0.74296564"
                           y3="6.31525"
                           yFract="0.74825237"
                           z3="6.39558"
                           zFract="0.28782988"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42918"
                           xFract="0.99871801"
                           y3="2.11049"
                           yFract="0.25005806"
                           z3="4.19973"
                           zFract="0.18900675"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.37343"
                           xFract="0.75514573"
                           y3="4.18819"
                           yFract="0.49623104"
                           z3="8.49243"
                           zFract="0.38219757"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00493"
                           xFract="0.00058412"
                           y3="6.34797"
                           yFract="0.75212915"
                           z3="8.47798"
                           zFract="0.38154725"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.42086"
                           xFract="0.99773223"
                           y3="4.1876"
                           yFract="0.49616114"
                           z3="6.32344"
                           zFract="0.28458326"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.14943"
                           xFract="0.2546718"
                           y3="2.1313"
                           yFract="0.2525237"
                           z3="6.40756"
                           zFract="0.28836904"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.11507"
                           xFract="0.01363389"
                           y3="2.11726"
                           yFract="0.25086019"
                           z3="6.24868"
                           zFract="0.28121872"/>
                     <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="2.20612"
                           xFract="0.26138863"
                           y3="8.4023"
                           yFract="0.99553318"
                           z3="6.35969"
                           zFract="0.28621467"/>
                     <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="0.0055"
                           xFract="0.00065166"
                           y3="8.41192"
                           yFract="0.99667299"
                           z3="4.2751"
                           zFract="0.19239874"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04376"
                           xFract="0.00518483"
                           y3="0.00428"
                           yFract="0.00050711"
                           z3="8.43696"
                           zFract="0.37970117"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.16161"
                           xFract="0.25611493"
                           y3="2.12039"
                           yFract="0.25123104"
                           z3="4.13642"
                           zFract="0.18615752"/>
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                           xFract="0.25542773"
                           y3="2.13181"
                           yFract="0.25258412"
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                           zFract="0.38615032"/>
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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="0.4925545"
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                           yFract="0.22379028"
                           z3="6.23669"
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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="0.73765995"
                           y3="0.02389"
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                           yFract="0.0000"
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                           yFract="0.24982227"
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                           xFract="0.74670616"
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                           yFract="0.24597393"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           yFract="0.74876659"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           x3="2.30741"
                           xFract="0.27338981"
                           y3="4.27574"
                           yFract="0.50660427"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.00182938"
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                           xFract="0.2500"
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                           xFract="0.24900474"
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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.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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                  <atomArray>
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                           xFract="0.50433768"
                           y3="0.02404"
                           yFract="0.00284834"
                           z3="10.12482"
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                           xFract="0.74664455"
                           y3="4.19643"
                           yFract="0.49720735"
                           z3="4.22321"
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                           xFract="0.2540545"
                           y3="4.21137"
                           yFract="0.49897749"
                           z3="4.24053"
                           zFract="0.19084293"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75701303"
                           y3="0.06155"
                           yFract="0.00729265"
                           z3="8.46114"
                           zFract="0.38078938"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14831"
                           xFract="0.2545391"
                           y3="6.33053"
                           yFract="0.7500628"
                           z3="6.36231"
                           zFract="0.28633258"/>
                     <atom elementType="Ni"
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                           x3="4.23238"
                           xFract="0.50146682"
                           y3="4.21748"
                           yFract="0.49970142"
                           z3="6.37262"
                           zFract="0.28679658"/>
                     <atom elementType="Ni"
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                           xFract="0.99947986"
                           y3="6.33043"
                           yFract="0.75005095"
                           z3="4.23406"
                           zFract="0.19055176"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2139"
                           xFract="0.49927725"
                           y3="-0.00101"
                           yFract="-0.00011967"
                           z3="6.21143"
                           zFract="0.2795423"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12349"
                           xFract="0.25159834"
                           y3="0.01168"
                           yFract="0.00138389"
                           z3="8.44083"
                           zFract="0.37987534"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12472"
                           xFract="0.25174408"
                           y3="4.22008"
                           yFract="0.50000948"
                           z3="8.42508"
                           zFract="0.37916652"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.3181"
                           xFract="0.74859005"
                           y3="8.4358"
                           yFract="0.99950237"
                           z3="4.17919"
                           zFract="0.18808236"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.42504"
                           xFract="0.99822749"
                           y3="0.02971"
                           yFract="0.00352014"
                           z3="6.34116"
                           zFract="0.28538074"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11896"
                           xFract="0.25106161"
                           y3="8.43515"
                           yFract="0.99942536"
                           z3="4.19572"
                           zFract="0.18882628"/>
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                           xFract="0.50070261"
                           y3="6.31846"
                           yFract="0.7486327"
                           z3="4.20799"
                           zFract="0.18937849"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50237085"
                           y3="6.29093"
                           yFract="0.74537085"
                           z3="8.58964"
                           zFract="0.38657246"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50179147"
                           y3="2.11641"
                           yFract="0.25075948"
                           z3="4.20855"
                           zFract="0.18940369"/>
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                           xFract="0.74674526"
                           y3="2.10306"
                           yFract="0.24917773"
                           z3="6.45536"
                           zFract="0.29052025"/>
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                           xFract="0.50190877"
                           y3="2.15043"
                           yFract="0.25479028"
                           z3="8.66646"
                           zFract="0.3900297"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00892"
                           xFract="0.00105687"
                           y3="2.09118"
                           yFract="0.24777014"
                           z3="8.65038"
                           zFract="0.38930603"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.27239"
                           xFract="0.74317417"
                           y3="6.31839"
                           yFract="0.74862441"
                           z3="6.39564"
                           zFract="0.28783258"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.42924"
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                           y3="2.11265"
                           yFract="0.25031398"
                           z3="4.20123"
                           zFract="0.18907426"/>
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                           xFract="0.75539573"
                           y3="4.18774"
                           yFract="0.49617773"
                           z3="8.49154"
                           zFract="0.38215752"/>
                     <atom elementType="Zn"
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                           xFract="0.00071682"
                           y3="6.34884"
                           yFract="0.75223223"
                           z3="8.47682"
                           zFract="0.38149505"/>
                     <atom elementType="Zn"
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                           xFract="0.99746801"
                           y3="4.18649"
                           yFract="0.49602962"
                           z3="6.31956"
                           zFract="0.28440864"/>
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                           xFract="0.25434479"
                           y3="2.13137"
                           yFract="0.25253199"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a74" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a23 a81" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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="4.25503"
                           xFract="0.50415047"
                           y3="0.02545"
                           yFract="0.0030154"
                           z3="10.1169"
                           zFract="0.45530603"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.30384"
                           xFract="0.74690047"
                           y3="4.19577"
                           yFract="0.49712915"
                           z3="4.2218"
                           zFract="0.1900"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.14191"
                           xFract="0.25378081"
                           y3="4.21084"
                           yFract="0.49891469"
                           z3="4.23985"
                           zFract="0.19081233"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38922"
                           xFract="0.75701659"
                           y3="0.06203"
                           yFract="0.00734953"
                           z3="8.46223"
                           zFract="0.38083843"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14552"
                           xFract="0.25420853"
                           y3="6.33187"
                           yFract="0.75022156"
                           z3="6.36333"
                           zFract="0.28637849"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23291"
                           xFract="0.50152962"
                           y3="4.21692"
                           yFract="0.49963507"
                           z3="6.37343"
                           zFract="0.28683303"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.4358"
                           xFract="0.99950237"
                           y3="6.32917"
                           yFract="0.74990166"
                           z3="4.2335"
                           zFract="0.19052655"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21523"
                           xFract="0.49943483"
                           y3="-0.00023"
                           yFract="-0.00002725"
                           z3="6.2096"
                           zFract="0.27945995"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12188"
                           xFract="0.25140758"
                           y3="0.01201"
                           yFract="0.00142299"
                           z3="8.44026"
                           zFract="0.37984968"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12431"
                           xFract="0.2516955"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.42506"
                           zFract="0.37916562"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3195"
                           xFract="0.74875592"
                           y3="8.43638"
                           yFract="0.99957109"
                           z3="4.18004"
                           zFract="0.18812061"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.42574"
                           xFract="0.99831043"
                           y3="0.03058"
                           yFract="0.00362322"
                           z3="6.34001"
                           zFract="0.28532898"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11689"
                           xFract="0.25081635"
                           y3="8.43543"
                           yFract="0.99945853"
                           z3="4.19704"
                           zFract="0.18888569"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22606"
                           xFract="0.50071801"
                           y3="6.31895"
                           yFract="0.74869076"
                           z3="4.2076"
                           zFract="0.18936094"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24094"
                           xFract="0.50248104"
                           y3="6.29077"
                           yFract="0.7453519"
                           z3="8.58962"
                           zFract="0.38657156"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23585"
                           xFract="0.50187796"
                           y3="2.1180"
                           yFract="0.25094787"
                           z3="4.20431"
                           zFract="0.18921287"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3029"
                           xFract="0.7467891"
                           y3="2.10106"
                           yFract="0.24894076"
                           z3="6.45688"
                           zFract="0.29058866"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23671"
                           xFract="0.50197986"
                           y3="2.15011"
                           yFract="0.25475237"
                           z3="8.66456"
                           zFract="0.38994419"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00986"
                           xFract="0.00116825"
                           y3="2.09115"
                           yFract="0.24776659"
                           z3="8.6501"
                           zFract="0.38929343"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.27381"
                           xFract="0.74334242"
                           y3="6.32107"
                           yFract="0.74894194"
                           z3="6.39533"
                           zFract="0.28781863"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42903"
                           xFract="0.99870024"
                           y3="2.11392"
                           yFract="0.25046445"
                           z3="4.20108"
                           zFract="0.18906751"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.37666"
                           xFract="0.75552844"
                           y3="4.18772"
                           yFract="0.49617536"
                           z3="8.49181"
                           zFract="0.38216967"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00633"
                           xFract="0.00075"
                           y3="6.34889"
                           yFract="0.75223815"
                           z3="8.47662"
                           zFract="0.38148605"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.41703"
                           xFract="0.99727844"
                           y3="4.18613"
                           yFract="0.49598697"
                           z3="6.31742"
                           zFract="0.28431233"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1453"
                           xFract="0.25418246"
                           y3="2.13029"
                           yFract="0.25240403"
                           z3="6.4058"
                           zFract="0.28828983"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.11083"
                           xFract="0.01313152"
                           y3="2.1214"
                           yFract="0.25135071"
                           z3="6.2525"
                           zFract="0.28139064"/>
                     <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="2.19094"
                           xFract="0.25959005"
                           y3="8.40404"
                           yFract="0.99573934"
                           z3="6.3616"
                           zFract="0.28630063"/>
                     <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="0.00518"
                           xFract="0.00061374"
                           y3="8.41367"
                           yFract="0.99688033"
                           z3="4.26907"
                           zFract="0.19212736"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03909"
                           xFract="0.00463152"
                           y3="0.00358"
                           yFract="0.00042417"
                           z3="8.44089"
                           zFract="0.37987804"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.16599"
                           xFract="0.25663389"
                           y3="2.12171"
                           yFract="0.25138744"
                           z3="4.13533"
                           zFract="0.18610846"/>
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                           xFract="0.25555924"
                           y3="2.13418"
                           yFract="0.25286493"
                           z3="8.57768"
                           zFract="0.3860342"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49251896"
                           y3="1.91224"
                           yFract="0.22656872"
                           z3="6.23397"
                           zFract="0.28055671"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73980806"
                           y3="0.02373"
                           yFract="0.00281161"
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                           zFract="0.28564401"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49919313"
                           y3="8.33035"
                           yFract="0.98700829"
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                           xFract="0.49072275"
                           y3="0.08066"
                           yFract="0.00955687"
                           z3="9.15124"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.29633"
                           xFract="0.74601066"
                           y3="2.10856"
                           yFract="0.24982938"
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                           x3="6.3043"
                           xFract="0.74695498"
                           y3="2.08064"
                           yFract="0.24652133"
                           z3="8.66548"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01873"
                           xFract="0.00221919"
                           y3="6.31625"
                           yFract="0.74837085"
                           z3="6.35524"
                           zFract="0.2860144"/>
                     <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"
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                           x3="2.29969"
                           xFract="0.27247512"
                           y3="4.27722"
                           yFract="0.50677962"
                           z3="6.36482"
                           zFract="0.28644554"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00102014"
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                           yFract="0.50558531"
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                           xFract="0.00205095"
                           y3="4.21678"
                           yFract="0.49961848"
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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.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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                  <atomArray>
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                           xFract="0.50412085"
                           y3="0.02613"
                           yFract="0.00309597"
                           z3="10.11628"
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                           xFract="0.74709716"
                           y3="4.19559"
                           yFract="0.49710782"
                           z3="4.22047"
                           zFract="0.18994014"/>
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                           xFract="0.25358886"
                           y3="4.21071"
                           yFract="0.49889929"
                           z3="4.23827"
                           zFract="0.19074122"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75705332"
                           y3="0.06209"
                           yFract="0.00735664"
                           z3="8.46306"
                           zFract="0.38087579"/>
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                           xFract="0.2541327"
                           y3="6.33222"
                           yFract="0.75026303"
                           z3="6.36366"
                           zFract="0.28639334"/>
                     <atom elementType="Ni"
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                           x3="4.23454"
                           xFract="0.50172275"
                           y3="4.21647"
                           yFract="0.49958175"
                           z3="6.37627"
                           zFract="0.28696085"/>
                     <atom elementType="Ni"
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                           x3="8.43571"
                           xFract="0.99949171"
                           y3="6.32884"
                           yFract="0.74986256"
                           z3="4.23214"
                           zFract="0.19046535"/>
                     <atom elementType="Ni"
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                           xFract="0.4996019"
                           y3="0.00077"
                           yFract="0.00009123"
                           z3="6.20893"
                           zFract="0.27942979"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12083"
                           xFract="0.25128318"
                           y3="0.01223"
                           yFract="0.00144905"
                           z3="8.44058"
                           zFract="0.37986409"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12417"
                           xFract="0.25167891"
                           y3="4.21992"
                           yFract="0.49999052"
                           z3="8.42545"
                           zFract="0.37918317"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.32023"
                           xFract="0.74884242"
                           y3="8.43653"
                           yFract="0.99958886"
                           z3="4.18098"
                           zFract="0.18816292"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.4260"
                           xFract="0.99834123"
                           y3="0.03079"
                           yFract="0.0036481"
                           z3="6.33972"
                           zFract="0.28531593"/>
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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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                           x3="2.11633"
                           xFract="0.25075"
                           y3="8.43559"
                           yFract="0.99947749"
                           z3="4.19792"
                           zFract="0.18892529"/>
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                           y3="6.31981"
                           yFract="0.74879265"
                           z3="4.2078"
                           zFract="0.18936994"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="6.29045"
                           yFract="0.74531398"
                           z3="8.59001"
                           zFract="0.38658911"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50187796"
                           y3="2.11824"
                           yFract="0.2509763"
                           z3="4.20263"
                           zFract="0.18913726"/>
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                           xFract="0.7468045"
                           y3="2.09986"
                           yFract="0.24879858"
                           z3="6.45777"
                           zFract="0.29062871"/>
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                           xFract="0.50204147"
                           y3="2.15017"
                           yFract="0.25475948"
                           z3="8.66433"
                           zFract="0.38993384"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00120616"
                           y3="2.09154"
                           yFract="0.2478128"
                           z3="8.65016"
                           zFract="0.38929613"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.2746"
                           xFract="0.74343602"
                           y3="6.32256"
                           yFract="0.74911848"
                           z3="6.3950"
                           zFract="0.28780378"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.11432"
                           yFract="0.25051185"
                           z3="4.20038"
                           zFract="0.189036"/>
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                           xFract="0.75557701"
                           y3="4.18785"
                           yFract="0.49619076"
                           z3="8.49246"
                           zFract="0.38219892"/>
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                           xFract="0.00073223"
                           y3="6.34856"
                           yFract="0.75219905"
                           z3="8.47685"
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                           xFract="0.99717773"
                           y3="4.18626"
                           yFract="0.49600237"
                           z3="6.31686"
                           zFract="0.28428713"/>
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                           xFract="0.2541327"
                           y3="2.12928"
                           yFract="0.25228436"
                           z3="6.40529"
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                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a22 a74" order="S"/>
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                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a23 a81" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="4.25407"
                           xFract="0.50403673"
                           y3="0.0280"
                           yFract="0.00331754"
                           z3="10.11176"
                           zFract="0.45507471"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3085"
                           xFract="0.74745261"
                           y3="4.19548"
                           yFract="0.49709479"
                           z3="4.21764"
                           zFract="0.18981278"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13747"
                           xFract="0.25325474"
                           y3="4.21085"
                           yFract="0.49891588"
                           z3="4.23464"
                           zFract="0.19057786"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.39062"
                           xFract="0.75718246"
                           y3="0.06217"
                           yFract="0.00736611"
                           z3="8.46526"
                           zFract="0.3809748"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14436"
                           xFract="0.25407109"
                           y3="6.33253"
                           yFract="0.75029976"
                           z3="6.36392"
                           zFract="0.28640504"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23693"
                           xFract="0.50200592"
                           y3="4.21594"
                           yFract="0.49951896"
                           z3="6.38102"
                           zFract="0.28717462"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43535"
                           xFract="0.99944905"
                           y3="6.32886"
                           yFract="0.74986493"
                           z3="4.22858"
                           zFract="0.19030513"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21975"
                           xFract="0.49997038"
                           y3="0.00273"
                           yFract="0.00032346"
                           z3="6.20784"
                           zFract="0.27938074"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11828"
                           xFract="0.25098104"
                           y3="0.01274"
                           yFract="0.00150948"
                           z3="8.44152"
                           zFract="0.37990639"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1238"
                           xFract="0.25163507"
                           y3="4.21981"
                           yFract="0.49997749"
                           z3="8.42625"
                           zFract="0.37921917"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32167"
                           xFract="0.74901303"
                           y3="8.43677"
                           yFract="0.9996173"
                           z3="4.18312"
                           zFract="0.18825923"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.42658"
                           xFract="0.99840995"
                           y3="0.0310"
                           yFract="0.00367299"
                           z3="6.33955"
                           zFract="0.28530828"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11579"
                           xFract="0.25068602"
                           y3="8.43586"
                           yFract="0.99950948"
                           z3="4.19981"
                           zFract="0.18901035"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22621"
                           xFract="0.50073578"
                           y3="6.32135"
                           yFract="0.74897512"
                           z3="4.20873"
                           zFract="0.18941179"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24279"
                           xFract="0.50270024"
                           y3="6.28964"
                           yFract="0.74521801"
                           z3="8.5912"
                           zFract="0.38664266"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23549"
                           xFract="0.50183531"
                           y3="2.11838"
                           yFract="0.25099289"
                           z3="4.19963"
                           zFract="0.18900225"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30335"
                           xFract="0.74684242"
                           y3="2.09734"
                           yFract="0.2485"
                           z3="6.45996"
                           zFract="0.29072727"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23842"
                           xFract="0.50218246"
                           y3="2.15068"
                           yFract="0.25481991"
                           z3="8.6646"
                           zFract="0.38994599"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01069"
                           xFract="0.00126659"
                           y3="2.09276"
                           yFract="0.24795735"
                           z3="8.65059"
                           zFract="0.38931548"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.27629"
                           xFract="0.74363626"
                           y3="6.32563"
                           yFract="0.74948223"
                           z3="6.39421"
                           zFract="0.28776823"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.4280"
                           xFract="0.9985782"
                           y3="2.11469"
                           yFract="0.25055569"
                           z3="4.19853"
                           zFract="0.18895275"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.37792"
                           xFract="0.75567773"
                           y3="4.18818"
                           yFract="0.49622986"
                           z3="8.49442"
                           zFract="0.38228713"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00561"
                           xFract="0.00066469"
                           y3="6.34754"
                           yFract="0.7520782"
                           z3="8.47762"
                           zFract="0.38153105"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.41452"
                           xFract="0.99698104"
                           y3="4.1869"
                           yFract="0.4960782"
                           z3="6.31636"
                           zFract="0.28426463"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.14415"
                           xFract="0.25404621"
                           y3="2.12704"
                           yFract="0.25201896"
                           z3="6.40402"
                           zFract="0.28820972"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.1071"
                           xFract="0.01268957"
                           y3="2.12119"
                           yFract="0.25132583"
                           z3="6.25156"
                           zFract="0.28134833"/>
                     <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="2.1866"
                           xFract="0.25907583"
                           y3="8.40511"
                           yFract="0.99586611"
                           z3="6.36067"
                           zFract="0.28625878"/>
                     <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="0.00521"
                           xFract="0.0006173"
                           y3="8.41536"
                           yFract="0.99708057"
                           z3="4.26686"
                           zFract="0.1920279"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03786"
                           xFract="0.00448578"
                           y3="0.00349"
                           yFract="0.00041351"
                           z3="8.44466"
                           zFract="0.3800477"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2567891"
                           y3="2.12197"
                           yFract="0.25141825"
                           z3="4.13676"
                           zFract="0.18617282"/>
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                           xFract="0.25555806"
                           y3="2.1332"
                           yFract="0.25274882"
                           z3="8.57397"
                           zFract="0.38586724"/>
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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="0.49262678"
                           y3="1.92961"
                           yFract="0.22862678"
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                           zFract="0.28037984"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.00275592"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49919076"
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                           yFract="0.98674289"
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                           xFract="0.49086493"
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                           yFract="0.00970261"
                           z3="9.14208"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.74582227"
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                           yFract="0.24974052"
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                           xFract="0.74705806"
                           y3="2.08182"
                           yFract="0.24666114"
                           z3="8.67435"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="0.01756"
                           xFract="0.00208057"
                           y3="6.31823"
                           yFract="0.74860545"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.29709"
                           xFract="0.27216706"
                           y3="4.27998"
                           yFract="0.50710664"
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                           xFract="0.0000"
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                           z3="0.0000"
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                           xFract="0.00108175"
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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.30">
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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="0.50403199"
                           y3="0.02811"
                           yFract="0.00333057"
                           z3="10.11125"
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                           xFract="0.74745972"
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                           yFract="0.49709834"
                           z3="4.21752"
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                           xFract="0.25324882"
                           y3="4.2109"
                           yFract="0.4989218"
                           z3="4.23447"
                           zFract="0.19057021"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.06217"
                           yFract="0.00736611"
                           z3="8.46539"
                           zFract="0.38098065"/>
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                           xFract="0.2540782"
                           y3="6.33249"
                           yFract="0.75029502"
                           z3="6.36389"
                           zFract="0.28640369"/>
                     <atom elementType="Ni"
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                           xFract="0.50200355"
                           y3="4.21597"
                           yFract="0.49952251"
                           z3="6.38107"
                           zFract="0.28717687"/>
                     <atom elementType="Ni"
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                           xFract="0.9994455"
                           y3="6.32893"
                           yFract="0.74987322"
                           z3="4.22838"
                           zFract="0.19029613"/>
                     <atom elementType="Ni"
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                           xFract="0.49998697"
                           y3="0.0028"
                           yFract="0.00033175"
                           z3="6.20784"
                           zFract="0.27938074"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11814"
                           xFract="0.25096445"
                           y3="0.01276"
                           yFract="0.00151185"
                           z3="8.44159"
                           zFract="0.37990954"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.2516327"
                           y3="4.21981"
                           yFract="0.49997749"
                           z3="8.42628"
                           zFract="0.37922052"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.74901896"
                           y3="8.43677"
                           yFract="0.9996173"
                           z3="4.18322"
                           zFract="0.18826373"/>
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                           x3="8.4266"
                           xFract="0.99841232"
                           y3="0.03098"
                           yFract="0.00367062"
                           z3="6.33959"
                           zFract="0.28531008"/>
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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="0.25069076"
                           y3="8.43586"
                           yFract="0.99950948"
                           z3="4.19989"
                           zFract="0.18901395"/>
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                           xFract="0.5007346"
                           y3="6.32139"
                           yFract="0.74897986"
                           z3="4.20882"
                           zFract="0.18941584"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50270498"
                           y3="6.2896"
                           yFract="0.74521327"
                           z3="8.59128"
                           zFract="0.38664626"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="2.11835"
                           yFract="0.25098934"
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                           zFract="0.18899955"/>
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                           xFract="0.74684479"
                           y3="2.09725"
                           yFract="0.24848934"
                           z3="6.46008"
                           zFract="0.29073267"/>
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                           xFract="0.50218957"
                           y3="2.15074"
                           yFract="0.25482701"
                           z3="8.66469"
                           zFract="0.38995005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00126777"
                           y3="2.09285"
                           yFract="0.24796801"
                           z3="8.65064"
                           zFract="0.38931773"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.27635"
                           xFract="0.74364336"
                           y3="6.32574"
                           yFract="0.74949526"
                           z3="6.39417"
                           zFract="0.28776643"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99857227"
                           y3="2.11466"
                           yFract="0.25055213"
                           z3="4.19842"
                           zFract="0.18894779"/>
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                           xFract="0.75568246"
                           y3="4.1882"
                           yFract="0.49623223"
                           z3="8.49456"
                           zFract="0.38229343"/>
                     <atom elementType="Zn"
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                           xFract="0.00065877"
                           y3="6.34747"
                           yFract="0.75206991"
                           z3="8.47768"
                           zFract="0.38153375"/>
                     <atom elementType="Zn"
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                           xFract="0.99697512"
                           y3="4.18696"
                           yFract="0.49608531"
                           z3="6.31641"
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                     <bond atomRefs2="a18 a55" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
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                     <bond atomRefs2="a22 a79" order="S"/>
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                     <bond atomRefs2="a23 a81" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="4.25375"
                           xFract="0.50399882"
                           y3="0.02881"
                           yFract="0.00341351"
                           z3="10.1082"
                           zFract="0.45491449"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.30895"
                           xFract="0.74750592"
                           y3="4.19565"
                           yFract="0.49711493"
                           z3="4.21684"
                           zFract="0.18977678"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13713"
                           xFract="0.25321445"
                           y3="4.21118"
                           yFract="0.49895498"
                           z3="4.23346"
                           zFract="0.19052475"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.39125"
                           xFract="0.75725711"
                           y3="0.06217"
                           yFract="0.00736611"
                           z3="8.46617"
                           zFract="0.38101575"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14481"
                           xFract="0.25412441"
                           y3="6.3323"
                           yFract="0.75027251"
                           z3="6.36369"
                           zFract="0.28639469"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2368"
                           xFract="0.50199052"
                           y3="4.21612"
                           yFract="0.49954028"
                           z3="6.38137"
                           zFract="0.28719037"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43513"
                           xFract="0.99942299"
                           y3="6.32937"
                           yFract="0.74992536"
                           z3="4.22712"
                           zFract="0.19023942"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22071"
                           xFract="0.50008412"
                           y3="0.00317"
                           yFract="0.00037559"
                           z3="6.2078"
                           zFract="0.27937894"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11735"
                           xFract="0.25087085"
                           y3="0.01289"
                           yFract="0.00152725"
                           z3="8.44197"
                           zFract="0.37992664"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12365"
                           xFract="0.2516173"
                           y3="4.21981"
                           yFract="0.49997749"
                           z3="8.42645"
                           zFract="0.37922817"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32199"
                           xFract="0.74905095"
                           y3="8.43678"
                           yFract="0.99961848"
                           z3="4.18382"
                           zFract="0.18829073"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.42676"
                           xFract="0.99843128"
                           y3="0.03086"
                           yFract="0.0036564"
                           z3="6.33983"
                           zFract="0.28532088"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1161"
                           xFract="0.25072275"
                           y3="8.43588"
                           yFract="0.99951185"
                           z3="4.20034"
                           zFract="0.1890342"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22614"
                           xFract="0.50072749"
                           y3="6.32157"
                           yFract="0.74900118"
                           z3="4.20936"
                           zFract="0.18944014"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24302"
                           xFract="0.50272749"
                           y3="6.28933"
                           yFract="0.74518128"
                           z3="8.59178"
                           zFract="0.38666877"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23512"
                           xFract="0.50179147"
                           y3="2.11815"
                           yFract="0.25096564"
                           z3="4.19923"
                           zFract="0.18898425"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30347"
                           xFract="0.74685664"
                           y3="2.09667"
                           yFract="0.24842062"
                           z3="6.46078"
                           zFract="0.29076418"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23883"
                           xFract="0.50223104"
                           y3="2.1511"
                           yFract="0.25486967"
                           z3="8.66521"
                           zFract="0.38997345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01071"
                           xFract="0.00126896"
                           y3="2.09338"
                           yFract="0.24803081"
                           z3="8.65092"
                           zFract="0.38933033"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.27674"
                           xFract="0.74368957"
                           y3="6.32641"
                           yFract="0.74957464"
                           z3="6.39391"
                           zFract="0.28775473"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42767"
                           xFract="0.9985391"
                           y3="2.11443"
                           yFract="0.25052488"
                           z3="4.19776"
                           zFract="0.18891809"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.37815"
                           xFract="0.75570498"
                           y3="4.18831"
                           yFract="0.49624526"
                           z3="8.49538"
                           zFract="0.38233033"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00526"
                           xFract="0.00062322"
                           y3="6.34703"
                           yFract="0.75201777"
                           z3="8.47804"
                           zFract="0.38154995"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.41417"
                           xFract="0.99693957"
                           y3="4.18734"
                           yFract="0.49613033"
                           z3="6.31673"
                           zFract="0.28428128"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.14405"
                           xFract="0.25403436"
                           y3="2.12636"
                           yFract="0.25193839"
                           z3="6.40353"
                           zFract="0.28818767"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.10605"
                           xFract="0.01256517"
                           y3="2.12084"
                           yFract="0.25128436"
                           z3="6.25068"
                           zFract="0.28130873"/>
                     <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="2.18644"
                           xFract="0.25905687"
                           y3="8.40536"
                           yFract="0.99589573"
                           z3="6.3604"
                           zFract="0.28624662"/>
                     <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="0.0052"
                           xFract="0.00061611"
                           y3="8.41571"
                           yFract="0.99712204"
                           z3="4.26679"
                           zFract="0.19202475"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03779"
                           xFract="0.00447749"
                           y3="0.00363"
                           yFract="0.00043009"
                           z3="8.44557"
                           zFract="0.38008866"/>
                     <atom elementType="O"
                           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="0.25677962"
                           y3="2.12182"
                           yFract="0.25140047"
                           z3="4.13721"
                           zFract="0.18619307"/>
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                           xFract="0.25555213"
                           y3="2.13261"
                           yFract="0.25267891"
                           z3="8.57304"
                           zFract="0.38582538"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.4927109"
                           y3="1.93338"
                           yFract="0.22907346"
                           z3="6.22883"
                           zFract="0.28032538"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74067536"
                           y3="0.02326"
                           yFract="0.00275592"
                           z3="6.35204"
                           zFract="0.28587039"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49919194"
                           y3="8.32798"
                           yFract="0.98672749"
                           z3="4.13569"
                           zFract="0.18612466"/>
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                           xFract="0.49091232"
                           y3="0.0818"
                           yFract="0.00969194"
                           z3="9.14151"
                           zFract="0.41140909"/>
                     <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="6.29455"
                           xFract="0.74579976"
                           y3="2.1076"
                           yFract="0.24971564"
                           z3="4.15834"
                           zFract="0.18714401"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.30537"
                           xFract="0.74708175"
                           y3="2.08186"
                           yFract="0.24666588"
                           z3="8.67636"
                           zFract="0.39047525"/>
                     <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="0.01733"
                           xFract="0.00205332"
                           y3="6.31908"
                           yFract="0.74870616"
                           z3="6.35324"
                           zFract="0.28592439"/>
                     <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="2.29736"
                           xFract="0.27219905"
                           y3="4.28063"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.33">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="0.02939"
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                           yFract="0.4971327"
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                           y3="4.21152"
                           yFract="0.49899526"
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                           xFract="0.5000"
                           y3="0.0000"
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                           yFract="0.75024882"
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                           yFract="0.49957346"
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                           y3="6.32995"
                           yFract="0.74999408"
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                           yFract="0.00041232"
                           z3="6.20789"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25079028"
                           y3="0.01299"
                           yFract="0.0015391"
                           z3="8.44229"
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                           xFract="0.0000"
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                           zFract="0.0000"/>
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                           z3="8.42649"
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                           yFract="0.0000"
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                           y3="8.43682"
                           yFract="0.99962322"
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                           y3="0.03066"
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                           y3="2.1100"
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                           y3="8.43586"
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                           y3="6.32148"
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                           zFract="0.1894649"/>
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                           y3="6.28913"
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                           y3="2.1515"
                           yFract="0.25491706"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.09388"
                           yFract="0.24809005"
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.74372275"
                           y3="6.32679"
                           yFract="0.74961967"
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                           yFract="0.5000"
                           z3="0.0000"
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                     <bond atomRefs2="a23 a81" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
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                     <bond atomRefs2="a25 a69" order="S"/>
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                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
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                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
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                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
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                     <bond atomRefs2="a31 a69" order="S"/>
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                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
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                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.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>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.25398"
                           xFract="0.50402607"
                           y3="0.03055"
                           yFract="0.00361967"
                           z3="10.10599"
                           zFract="0.45481503"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.30898"
                           xFract="0.74750948"
                           y3="4.1961"
                           yFract="0.49716825"
                           z3="4.21557"
                           zFract="0.18971962"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13722"
                           xFract="0.25322512"
                           y3="4.21222"
                           yFract="0.4990782"
                           z3="4.23113"
                           zFract="0.19041989"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3931"
                           xFract="0.7574763"
                           y3="0.06222"
                           yFract="0.00737204"
                           z3="8.4686"
                           zFract="0.38112511"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14612"
                           xFract="0.25427962"
                           y3="6.3317"
                           yFract="0.75020142"
                           z3="6.36275"
                           zFract="0.28635239"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23532"
                           xFract="0.50181517"
                           y3="4.21698"
                           yFract="0.49964218"
                           z3="6.37955"
                           zFract="0.28710846"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.4345"
                           xFract="0.99934834"
                           y3="6.33113"
                           yFract="0.75013389"
                           z3="4.22403"
                           zFract="0.19010036"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22245"
                           xFract="0.50029028"
                           y3="0.00412"
                           yFract="0.00048815"
                           z3="6.20807"
                           zFract="0.27939109"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1153"
                           xFract="0.25062796"
                           y3="0.0132"
                           yFract="0.00156398"
                           z3="8.44294"
                           zFract="0.3799703"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12339"
                           xFract="0.25158649"
                           y3="4.21991"
                           yFract="0.49998934"
                           z3="8.42659"
                           zFract="0.37923447"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32244"
                           xFract="0.74910427"
                           y3="8.4369"
                           yFract="0.9996327"
                           z3="4.18508"
                           zFract="0.18834743"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.4273"
                           xFract="0.99849526"
                           y3="0.03026"
                           yFract="0.00358531"
                           z3="6.34092"
                           zFract="0.28536994"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11733"
                           xFract="0.25086848"
                           y3="8.43583"
                           yFract="0.99950592"
                           z3="4.20129"
                           zFract="0.18907696"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22585"
                           xFract="0.50069313"
                           y3="6.3213"
                           yFract="0.74896919"
                           z3="4.21102"
                           zFract="0.18951485"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24312"
                           xFract="0.50273934"
                           y3="6.28871"
                           yFract="0.74510782"
                           z3="8.59341"
                           zFract="0.38674212"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23415"
                           xFract="0.50167654"
                           y3="2.11728"
                           yFract="0.25086256"
                           z3="4.19894"
                           zFract="0.1889712"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30378"
                           xFract="0.74689336"
                           y3="2.09554"
                           yFract="0.24828673"
                           z3="6.46286"
                           zFract="0.29085779"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23971"
                           xFract="0.50233531"
                           y3="2.1523"
                           yFract="0.25501185"
                           z3="8.66742"
                           zFract="0.39007291"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01053"
                           xFract="0.00124763"
                           y3="2.09489"
                           yFract="0.24820972"
                           z3="8.65206"
                           zFract="0.38938164"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.27759"
                           xFract="0.74379028"
                           y3="6.32757"
                           yFract="0.74971209"
                           z3="6.39334"
                           zFract="0.28772907"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42676"
                           xFract="0.99843128"
                           y3="2.11338"
                           yFract="0.25040047"
                           z3="4.19608"
                           zFract="0.18884248"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.37841"
                           xFract="0.75573578"
                           y3="4.18851"
                           yFract="0.49626896"
                           z3="8.49784"
                           zFract="0.38244104"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00438"
                           xFract="0.00051896"
                           y3="6.34587"
                           yFract="0.75188033"
                           z3="8.47909"
                           zFract="0.38159721"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.41357"
                           xFract="0.99686848"
                           y3="4.18862"
                           yFract="0.49628199"
                           z3="6.31787"
                           zFract="0.28433258"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.14383"
                           xFract="0.25400829"
                           y3="2.12501"
                           yFract="0.25177844"
                           z3="6.40222"
                           zFract="0.28812871"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.10334"
                           xFract="0.01224408"
                           y3="2.12013"
                           yFract="0.25120024"
                           z3="6.24786"
                           zFract="0.28118182"/>
                     <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="2.18719"
                           xFract="0.25914573"
                           y3="8.40597"
                           yFract="0.99596801"
                           z3="6.35987"
                           zFract="0.28622277"/>
                     <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"
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                           x3="0.00519"
                           xFract="0.00061493"
                           y3="8.41645"
                           yFract="0.99720972"
                           z3="4.26713"
                           zFract="0.19204005"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03779"
                           xFract="0.00447749"
                           y3="0.00421"
                           yFract="0.00049882"
                           z3="8.44775"
                           zFract="0.38018677"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25668839"
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                           yFract="0.25133057"
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                           zFract="0.18624752"/>
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                           xFract="0.25553081"
                           y3="2.13101"
                           yFract="0.25248934"
                           z3="8.57081"
                           zFract="0.38572502"/>
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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="0.49301303"
                           y3="1.94145"
                           yFract="0.23002962"
                           z3="6.22563"
                           zFract="0.28018137"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74082346"
                           y3="0.02348"
                           yFract="0.00278199"
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                           zFract="0.28593789"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49920379"
                           y3="8.32819"
                           yFract="0.98675237"
                           z3="4.13121"
                           zFract="0.18592304"/>
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                           xFract="0.49090521"
                           y3="0.08163"
                           yFract="0.0096718"
                           z3="9.13268"
                           zFract="0.4110117"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.29428"
                           xFract="0.74576777"
                           y3="2.10721"
                           yFract="0.24966943"
                           z3="4.15714"
                           zFract="0.18709001"/>
                     <atom elementType="O"
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                           x3="6.30586"
                           xFract="0.74713981"
                           y3="2.08194"
                           yFract="0.24667536"
                           z3="8.68132"
                           zFract="0.39069847"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.01693"
                           xFract="0.00200592"
                           y3="6.32125"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.36">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="0.02997"
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                           xFract="0.5000"
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                           y3="6.33054"
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                           y3="0.0131"
                           yFract="0.00155213"
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                           y3="8.43585"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.7500"
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                           y3="6.32718"
                           yFract="0.74966588"
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                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a38 a43" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
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                     <bond atomRefs2="a41 a76" 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.38">
                  <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="4.25397"
                           xFract="0.50402488"
                           y3="0.03046"
                           yFract="0.003609"
                           z3="10.1061"
                           zFract="0.45481998"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.30898"
                           xFract="0.74750948"
                           y3="4.19608"
                           yFract="0.49716588"
                           z3="4.21564"
                           zFract="0.18972277"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13721"
                           xFract="0.25322393"
                           y3="4.21216"
                           yFract="0.49907109"
                           z3="4.23124"
                           zFract="0.19042484"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3930"
                           xFract="0.75746445"
                           y3="0.06222"
                           yFract="0.00737204"
                           z3="8.46848"
                           zFract="0.38111971"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14605"
                           xFract="0.25427133"
                           y3="6.33173"
                           yFract="0.75020498"
                           z3="6.3628"
                           zFract="0.28635464"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23539"
                           xFract="0.50182346"
                           y3="4.21693"
                           yFract="0.49963626"
                           z3="6.37965"
                           zFract="0.28711296"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43453"
                           xFract="0.9993519"
                           y3="6.33104"
                           yFract="0.75012322"
                           z3="4.22418"
                           zFract="0.19010711"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22236"
                           xFract="0.50027962"
                           y3="0.00407"
                           yFract="0.00048223"
                           z3="6.20806"
                           zFract="0.27939064"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1154"
                           xFract="0.25063981"
                           y3="0.01318"
                           yFract="0.00156161"
                           z3="8.44289"
                           zFract="0.37996805"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1234"
                           xFract="0.25158768"
                           y3="4.2199"
                           yFract="0.49998815"
                           z3="8.42658"
                           zFract="0.37923402"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32242"
                           xFract="0.7491019"
                           y3="8.43689"
                           yFract="0.99963152"
                           z3="4.18501"
                           zFract="0.18834428"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.42728"
                           xFract="0.99849289"
                           y3="0.03029"
                           yFract="0.00358886"
                           z3="6.34086"
                           zFract="0.28536724"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11726"
                           xFract="0.25086019"
                           y3="8.43583"
                           yFract="0.99950592"
                           z3="4.20124"
                           zFract="0.18907471"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22586"
                           xFract="0.50069431"
                           y3="6.32132"
                           yFract="0.74897156"
                           z3="4.21093"
                           zFract="0.1895108"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24311"
                           xFract="0.50273815"
                           y3="6.28874"
                           yFract="0.74511137"
                           z3="8.59333"
                           zFract="0.38673852"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2342"
                           xFract="0.50168246"
                           y3="2.11733"
                           yFract="0.25086848"
                           z3="4.19896"
                           zFract="0.1889721"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30377"
                           xFract="0.74689218"
                           y3="2.0956"
                           yFract="0.24829384"
                           z3="6.46276"
                           zFract="0.29085329"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23967"
                           xFract="0.50233057"
                           y3="2.15224"
                           yFract="0.25500474"
                           z3="8.66731"
                           zFract="0.39006796"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01054"
                           xFract="0.00124882"
                           y3="2.09481"
                           yFract="0.24820024"
                           z3="8.6520"
                           zFract="0.38937894"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.27755"
                           xFract="0.74378555"
                           y3="6.32751"
                           yFract="0.74970498"
                           z3="6.39337"
                           zFract="0.28773042"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42681"
                           xFract="0.9984372"
                           y3="2.11343"
                           yFract="0.2504064"
                           z3="4.19617"
                           zFract="0.18884653"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3784"
                           xFract="0.7557346"
                           y3="4.1885"
                           yFract="0.49626777"
                           z3="8.49772"
                           zFract="0.38243564"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00442"
                           xFract="0.0005237"
                           y3="6.34593"
                           yFract="0.75188744"
                           z3="8.47903"
                           zFract="0.38159451"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.4136"
                           xFract="0.99687204"
                           y3="4.18856"
                           yFract="0.49627488"
                           z3="6.31781"
                           zFract="0.28432988"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.14384"
                           xFract="0.25400948"
                           y3="2.12508"
                           yFract="0.25178673"
                           z3="6.40229"
                           zFract="0.28813186"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.10348"
                           xFract="0.01226066"
                           y3="2.12016"
                           yFract="0.25120379"
                           z3="6.2480"
                           zFract="0.28118812"/>
                     <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="2.18715"
                           xFract="0.259141"
                           y3="8.40594"
                           yFract="0.99596445"
                           z3="6.3599"
                           zFract="0.28622412"/>
                     <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="0.00519"
                           xFract="0.00061493"
                           y3="8.41641"
                           yFract="0.99720498"
                           z3="4.26711"
                           zFract="0.19203915"/>
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                           xFract="0.00447749"
                           y3="0.00418"
                           yFract="0.00049526"
                           z3="8.44763"
                           zFract="0.38018137"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25669313"
                           y3="2.12126"
                           yFract="0.25133412"
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                           xFract="0.25553199"
                           y3="2.13109"
                           yFract="0.25249882"
                           z3="8.57093"
                           zFract="0.38573042"/>
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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="4.1609"
                           xFract="0.49299763"
                           y3="1.94104"
                           yFract="0.22998104"
                           z3="6.2258"
                           zFract="0.28018902"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74081517"
                           y3="0.02347"
                           yFract="0.00278081"
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                           zFract="0.28593429"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49920261"
                           y3="8.32818"
                           yFract="0.98675118"
                           z3="4.13144"
                           zFract="0.18593339"/>
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                           xFract="0.49090521"
                           y3="0.08164"
                           yFract="0.00967299"
                           z3="9.13313"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.29429"
                           xFract="0.74576896"
                           y3="2.10723"
                           yFract="0.2496718"
                           z3="4.1572"
                           zFract="0.18709271"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.30584"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.39">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="0.01324"
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                           y3="0.0000"
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                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
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                     <bond atomRefs2="a38 a43" order="S"/>
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                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
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                     <bond atomRefs2="a41 a76" 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.41">
                  <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="4.25386"
                           xFract="0.50401185"
                           y3="0.03242"
                           yFract="0.00384123"
                           z3="10.09834"
                           zFract="0.45447075"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.30814"
                           xFract="0.74740995"
                           y3="4.19624"
                           yFract="0.49718483"
                           z3="4.21559"
                           zFract="0.18972052"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13763"
                           xFract="0.2532737"
                           y3="4.21304"
                           yFract="0.49917536"
                           z3="4.23023"
                           zFract="0.19037939"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.39488"
                           xFract="0.7576872"
                           y3="0.06248"
                           yFract="0.00740284"
                           z3="8.47067"
                           zFract="0.38121827"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1465"
                           xFract="0.25432464"
                           y3="6.33183"
                           yFract="0.75021682"
                           z3="6.36179"
                           zFract="0.28630918"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23432"
                           xFract="0.50169668"
                           y3="4.21781"
                           yFract="0.49974052"
                           z3="6.37645"
                           zFract="0.28696895"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43395"
                           xFract="0.99928318"
                           y3="6.33266"
                           yFract="0.75031517"
                           z3="4.2225"
                           zFract="0.1900315"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2230"
                           xFract="0.50035545"
                           y3="0.00557"
                           yFract="0.00065995"
                           z3="6.20838"
                           zFract="0.27940504"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11377"
                           xFract="0.25044668"
                           y3="0.01334"
                           yFract="0.00158057"
                           z3="8.44302"
                           zFract="0.3799739"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12351"
                           xFract="0.25160071"
                           y3="4.22019"
                           yFract="0.50002251"
                           z3="8.42615"
                           zFract="0.37921467"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3225"
                           xFract="0.74911137"
                           y3="8.43738"
                           yFract="0.99968957"
                           z3="4.18538"
                           zFract="0.18836094"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.42791"
                           xFract="0.99856754"
                           y3="0.02959"
                           yFract="0.00350592"
                           z3="6.34208"
                           zFract="0.28542214"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11849"
                           xFract="0.25100592"
                           y3="8.43581"
                           yFract="0.99950355"
                           z3="4.20162"
                           zFract="0.18909181"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22563"
                           xFract="0.50066706"
                           y3="6.32042"
                           yFract="0.74886493"
                           z3="4.21214"
                           zFract="0.18956526"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24259"
                           xFract="0.50267654"
                           y3="6.28834"
                           yFract="0.74506398"
                           z3="8.5949"
                           zFract="0.38680918"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23364"
                           xFract="0.50161611"
                           y3="2.11624"
                           yFract="0.25073934"
                           z3="4.19894"
                           zFract="0.1889712"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30412"
                           xFract="0.74693365"
                           y3="2.09527"
                           yFract="0.24825474"
                           z3="6.46482"
                           zFract="0.29094599"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24013"
                           xFract="0.50238507"
                           y3="2.15357"
                           yFract="0.25516232"
                           z3="8.66963"
                           zFract="0.39017237"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01026"
                           xFract="0.00121564"
                           y3="2.09591"
                           yFract="0.24833057"
                           z3="8.65337"
                           zFract="0.38944059"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.27808"
                           xFract="0.74384834"
                           y3="6.32755"
                           yFract="0.74970972"
                           z3="6.39319"
                           zFract="0.28772232"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.4258"
                           xFract="0.99831754"
                           y3="2.11239"
                           yFract="0.25028318"
                           z3="4.19494"
                           zFract="0.18879118"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.37805"
                           xFract="0.75569313"
                           y3="4.18848"
                           yFract="0.4962654"
                           z3="8.49965"
                           zFract="0.3825225"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00374"
                           xFract="0.00044313"
                           y3="6.34538"
                           yFract="0.75182227"
                           z3="8.47975"
                           zFract="0.38162691"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.41321"
                           xFract="0.99682583"
                           y3="4.18976"
                           yFract="0.49641706"
                           z3="6.31827"
                           zFract="0.28435059"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.14348"
                           xFract="0.25396682"
                           y3="2.12427"
                           yFract="0.25169076"
                           z3="6.40086"
                           zFract="0.28806751"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.10104"
                           xFract="0.01197156"
                           y3="2.12038"
                           yFract="0.25122986"
                           z3="6.24555"
                           zFract="0.28107786"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.18902"
                           xFract="0.25936256"
                           y3="8.40652"
                           yFract="0.99603318"
                           z3="6.35963"
                           zFract="0.28621197"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00533"
                           xFract="0.00063152"
                           y3="8.41676"
                           yFract="0.99724645"
                           z3="4.26764"
                           zFract="0.19206301"/>
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                           xFract="0.00447038"
                           y3="0.00518"
                           yFract="0.00061374"
                           z3="8.4494"
                           zFract="0.38026103"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25654621"
                           y3="2.12076"
                           yFract="0.25127488"
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                           zFract="0.18629073"/>
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                           xFract="0.25550948"
                           y3="2.13033"
                           yFract="0.25240877"
                           z3="8.56913"
                           zFract="0.38564941"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49333294"
                           y3="1.94588"
                           yFract="0.2305545"
                           z3="6.2230"
                           zFract="0.28006301"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74085071"
                           y3="0.0239"
                           yFract="0.00283175"
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                           zFract="0.2859838"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49922749"
                           y3="8.3285"
                           yFract="0.9867891"
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                           xFract="0.49097986"
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                           yFract="0.00959834"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a39 a76" order="S"/>
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                     <bond atomRefs2="a40 a76" order="S"/>
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                     <bond atomRefs2="a41 a76" 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.44">
                  <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="4.25388"
                           xFract="0.50401422"
                           y3="0.0322"
                           yFract="0.00381517"
                           z3="10.09919"
                           zFract="0.454509"/>
                     <atom elementType="Ni"
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                           x3="6.30823"
                           xFract="0.74742062"
                           y3="4.19622"
                           yFract="0.49718246"
                           z3="4.21559"
                           zFract="0.18972052"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13759"
                           xFract="0.25326896"
                           y3="4.21294"
                           yFract="0.49916351"
                           z3="4.23034"
                           zFract="0.19038434"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.39467"
                           xFract="0.75766232"
                           y3="0.06246"
                           yFract="0.00740047"
                           z3="8.47043"
                           zFract="0.38120747"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14645"
                           xFract="0.25431872"
                           y3="6.33182"
                           yFract="0.75021564"
                           z3="6.3619"
                           zFract="0.28631413"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23444"
                           xFract="0.5017109"
                           y3="4.21771"
                           yFract="0.49972867"
                           z3="6.3768"
                           zFract="0.2869847"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43401"
                           xFract="0.99929028"
                           y3="6.33249"
                           yFract="0.75029502"
                           z3="4.22269"
                           zFract="0.19004005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22293"
                           xFract="0.50034716"
                           y3="0.00541"
                           yFract="0.000641"
                           z3="6.20835"
                           zFract="0.27940369"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11395"
                           xFract="0.25046801"
                           y3="0.01332"
                           yFract="0.0015782"
                           z3="8.44301"
                           zFract="0.37997345"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1235"
                           xFract="0.25159953"
                           y3="4.22016"
                           yFract="0.50001896"
                           z3="8.4262"
                           zFract="0.37921692"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32249"
                           xFract="0.74911019"
                           y3="8.43733"
                           yFract="0.99968365"
                           z3="4.18534"
                           zFract="0.18835914"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.42784"
                           xFract="0.99855924"
                           y3="0.02966"
                           yFract="0.00351422"
                           z3="6.34195"
                           zFract="0.28541629"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11836"
                           xFract="0.25099052"
                           y3="8.43581"
                           yFract="0.99950355"
                           z3="4.20158"
                           zFract="0.18909001"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22565"
                           xFract="0.50066943"
                           y3="6.32052"
                           yFract="0.74887678"
                           z3="4.21201"
                           zFract="0.18955941"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24264"
                           xFract="0.50268246"
                           y3="6.28838"
                           yFract="0.74506872"
                           z3="8.59472"
                           zFract="0.38680108"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2337"
                           xFract="0.50162322"
                           y3="2.11636"
                           yFract="0.25075355"
                           z3="4.19894"
                           zFract="0.1889712"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30408"
                           xFract="0.74692891"
                           y3="2.09531"
                           yFract="0.24825948"
                           z3="6.4646"
                           zFract="0.29093609"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24008"
                           xFract="0.50237915"
                           y3="2.15342"
                           yFract="0.25514455"
                           z3="8.66937"
                           zFract="0.39016067"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01029"
                           xFract="0.00121919"
                           y3="2.09579"
                           yFract="0.24831635"
                           z3="8.65322"
                           zFract="0.38943384"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.27802"
                           xFract="0.74384123"
                           y3="6.32755"
                           yFract="0.74970972"
                           z3="6.39321"
                           zFract="0.28772322"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42591"
                           xFract="0.99833057"
                           y3="2.11251"
                           yFract="0.25029739"
                           z3="4.19507"
                           zFract="0.18879703"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.37809"
                           xFract="0.75569787"
                           y3="4.18849"
                           yFract="0.49626659"
                           z3="8.49944"
                           zFract="0.38251305"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00381"
                           xFract="0.00045142"
                           y3="6.34544"
                           yFract="0.75182938"
                           z3="8.47967"
                           zFract="0.38162331"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.41325"
                           xFract="0.99683057"
                           y3="4.18963"
                           yFract="0.49640166"
                           z3="6.31822"
                           zFract="0.28434833"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.14352"
                           xFract="0.25397156"
                           y3="2.12436"
                           yFract="0.25170142"
                           z3="6.40101"
                           zFract="0.28807426"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.10131"
                           xFract="0.01200355"
                           y3="2.12036"
                           yFract="0.25122749"
                           z3="6.24582"
                           zFract="0.28109001"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.18882"
                           xFract="0.25933886"
                           y3="8.40645"
                           yFract="0.99602488"
                           z3="6.35966"
                           zFract="0.28621332"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.00532"
                           xFract="0.00063033"
                           y3="8.41672"
                           yFract="0.99724171"
                           z3="4.26758"
                           zFract="0.19206031"/>
                     <atom elementType="O"
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                           x3="0.03774"
                           xFract="0.00447156"
                           y3="0.00507"
                           yFract="0.00060071"
                           z3="8.44921"
                           zFract="0.38025248"/>
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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="0.25656161"
                           y3="2.12082"
                           yFract="0.25128199"
                           z3="4.13927"
                           zFract="0.18628578"/>
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                           x3="2.15652"
                           xFract="0.25551185"
                           y3="2.13041"
                           yFract="0.25241825"
                           z3="8.56933"
                           zFract="0.38565842"/>
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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="4.16342"
                           xFract="0.49329621"
                           y3="1.94535"
                           yFract="0.23049171"
                           z3="6.22331"
                           zFract="0.28007696"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74084716"
                           y3="0.02386"
                           yFract="0.00282701"
                           z3="6.35444"
                           zFract="0.2859784"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.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>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.25485"
                           xFract="0.50412915"
                           y3="0.03462"
                           yFract="0.0041019"
                           z3="10.09301"
                           zFract="0.45423087"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.30698"
                           xFract="0.74727251"
                           y3="4.19577"
                           yFract="0.49712915"
                           z3="4.21703"
                           zFract="0.18978533"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13741"
                           xFract="0.25324763"
                           y3="4.21351"
                           yFract="0.49923104"
                           z3="4.23054"
                           zFract="0.19039334"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.39718"
                           xFract="0.75795972"
                           y3="0.06353"
                           yFract="0.00752725"
                           z3="8.47322"
                           zFract="0.38133303"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14535"
                           xFract="0.25418839"
                           y3="6.33306"
                           yFract="0.75036256"
                           z3="6.36084"
                           zFract="0.28626643"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23522"
                           xFract="0.50180332"
                           y3="4.21818"
                           yFract="0.49978436"
                           z3="6.37435"
                           zFract="0.28687444"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43337"
                           xFract="0.99921445"
                           y3="6.33389"
                           yFract="0.7504609"
                           z3="4.22242"
                           zFract="0.1900279"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22344"
                           xFract="0.50040758"
                           y3="0.0086"
                           yFract="0.00101896"
                           z3="6.20848"
                           zFract="0.27940954"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11273"
                           xFract="0.25032346"
                           y3="0.01343"
                           yFract="0.00159123"
                           z3="8.44176"
                           zFract="0.37991719"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12433"
                           xFract="0.25169787"
                           y3="4.22076"
                           yFract="0.50009005"
                           z3="8.42466"
                           zFract="0.37914761"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32213"
                           xFract="0.74906754"
                           y3="8.43865"
                           yFract="0.99984005"
                           z3="4.18468"
                           zFract="0.18832943"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.42847"
                           xFract="0.99863389"
                           y3="0.02897"
                           yFract="0.00343246"
                           z3="6.34337"
                           zFract="0.2854802"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11944"
                           xFract="0.25111848"
                           y3="8.43591"
                           yFract="0.9995154"
                           z3="4.20103"
                           zFract="0.18906526"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22566"
                           xFract="0.50067062"
                           y3="6.31959"
                           yFract="0.74876659"
                           z3="4.21253"
                           zFract="0.18958281"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24126"
                           xFract="0.50251896"
                           y3="6.28805"
                           yFract="0.74502962"
                           z3="8.59654"
                           zFract="0.38688299"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="4.23384"
                           xFract="0.50163981"
                           y3="2.11456"
                           yFract="0.25054028"
                           z3="4.19848"
                           zFract="0.1889505"/>
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                           id="a27"
                           x3="6.30475"
                           xFract="0.74700829"
                           y3="2.09583"
                           yFract="0.24832109"
                           z3="6.46779"
                           zFract="0.29107966"/>
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                           id="a28"
                           x3="4.2401"
                           xFract="0.50238152"
                           y3="2.15534"
                           yFract="0.25537204"
                           z3="8.67251"
                           zFract="0.39030198"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.00986"
                           xFract="0.00116825"
                           y3="2.09682"
                           yFract="0.24843839"
                           z3="8.65563"
                           zFract="0.3895423"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.27819"
                           xFract="0.74386137"
                           y3="6.32626"
                           yFract="0.74955687"
                           z3="6.39383"
                           zFract="0.28775113"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99812441"
                           y3="2.11166"
                           yFract="0.25019668"
                           z3="4.19412"
                           zFract="0.18875428"/>
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                           x3="6.37652"
                           xFract="0.75551185"
                           y3="4.18812"
                           yFract="0.49622275"
                           z3="8.50104"
                           zFract="0.38258506"/>
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                           x3="0.0033"
                           xFract="0.000391"
                           y3="6.34559"
                           yFract="0.75184716"
                           z3="8.48021"
                           zFract="0.38164761"/>
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                           xFract="0.99678673"
                           y3="4.19084"
                           yFract="0.49654502"
                           z3="6.31728"
                           zFract="0.28430603"/>
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                           xFract="0.25388863"
                           y3="2.12419"
                           yFract="0.25168128"
                           z3="6.39882"
                           zFract="0.2879757"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.0000"
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                     <bond atomRefs2="a40 a76" 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.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.25472"
                           xFract="0.50411374"
                           y3="0.03429"
                           yFract="0.0040628"
                           z3="10.09384"
                           zFract="0.45426823"/>
                     <atom elementType="Ni"
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                           x3="6.30715"
                           xFract="0.74729265"
                           y3="4.19583"
                           yFract="0.49713626"
                           z3="4.21684"
                           zFract="0.18977678"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13743"
                           xFract="0.25325"
                           y3="4.21343"
                           yFract="0.49922156"
                           z3="4.23051"
                           zFract="0.19039199"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.39684"
                           xFract="0.75791943"
                           y3="0.06338"
                           yFract="0.00750948"
                           z3="8.47285"
                           zFract="0.38131638"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1455"
                           xFract="0.25420616"
                           y3="6.33289"
                           yFract="0.75034242"
                           z3="6.36099"
                           zFract="0.28627318"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23512"
                           xFract="0.50179147"
                           y3="4.21812"
                           yFract="0.49977725"
                           z3="6.37468"
                           zFract="0.28688929"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43346"
                           xFract="0.99922512"
                           y3="6.3337"
                           yFract="0.75043839"
                           z3="4.22246"
                           zFract="0.1900297"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22337"
                           xFract="0.50039929"
                           y3="0.00817"
                           yFract="0.00096801"
                           z3="6.20847"
                           zFract="0.27940909"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11289"
                           xFract="0.25034242"
                           y3="0.01342"
                           yFract="0.00159005"
                           z3="8.44192"
                           zFract="0.37992439"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12422"
                           xFract="0.25168483"
                           y3="4.22068"
                           yFract="0.50008057"
                           z3="8.42487"
                           zFract="0.37915707"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32218"
                           xFract="0.74907346"
                           y3="8.43847"
                           yFract="0.99981872"
                           z3="4.18477"
                           zFract="0.18833348"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.42838"
                           xFract="0.99862322"
                           y3="0.02906"
                           yFract="0.00344313"
                           z3="6.34318"
                           zFract="0.28547165"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1193"
                           xFract="0.2511019"
                           y3="8.4359"
                           yFract="0.99951422"
                           z3="4.20111"
                           zFract="0.18906886"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22566"
                           xFract="0.50067062"
                           y3="6.31971"
                           yFract="0.74878081"
                           z3="4.21246"
                           zFract="0.18957966"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24144"
                           xFract="0.50254028"
                           y3="6.2881"
                           yFract="0.74503555"
                           z3="8.5963"
                           zFract="0.38687219"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23382"
                           xFract="0.50163744"
                           y3="2.1148"
                           yFract="0.25056872"
                           z3="4.19854"
                           zFract="0.1889532"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30466"
                           xFract="0.74699763"
                           y3="2.09576"
                           yFract="0.2483128"
                           z3="6.46736"
                           zFract="0.29106031"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24009"
                           xFract="0.50238033"
                           y3="2.15508"
                           yFract="0.25534123"
                           z3="8.67209"
                           zFract="0.39028308"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00992"
                           xFract="0.00117536"
                           y3="2.09668"
                           yFract="0.2484218"
                           z3="8.6553"
                           zFract="0.38952745"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.27816"
                           xFract="0.74385782"
                           y3="6.32643"
                           yFract="0.74957701"
                           z3="6.39374"
                           zFract="0.28774707"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.4244"
                           xFract="0.99815166"
                           y3="2.11178"
                           yFract="0.2502109"
                           z3="4.19425"
                           zFract="0.18876013"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.37673"
                           xFract="0.75553673"
                           y3="4.18817"
                           yFract="0.49622867"
                           z3="8.50083"
                           zFract="0.38257561"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00337"
                           xFract="0.00039929"
                           y3="6.34557"
                           yFract="0.75184479"
                           z3="8.48013"
                           zFract="0.38164401"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.41293"
                           xFract="0.99679265"
                           y3="4.19068"
                           yFract="0.49652607"
                           z3="6.3174"
                           zFract="0.28431143"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.14292"
                           xFract="0.25390047"
                           y3="2.12422"
                           yFract="0.25168483"
                           z3="6.39912"
                           zFract="0.2879892"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.09815"
                           xFract="0.01162915"
                           y3="2.12192"
                           yFract="0.25141232"
                           z3="6.24398"
                           zFract="0.2810072"/>
                     <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="2.1918"
                           xFract="0.25969194"
                           y3="8.40735"
                           yFract="0.99613152"
                           z3="6.35967"
                           zFract="0.28621377"/>
                     <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="0.00573"
                           xFract="0.00067891"
                           y3="8.41666"
                           yFract="0.9972346"
                           z3="4.26832"
                           zFract="0.19209361"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03752"
                           xFract="0.0044455"
                           y3="0.00684"
                           yFract="0.00081043"
                           z3="8.45073"
                           zFract="0.38032088"/>
                     <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="2.16352"
                           xFract="0.25634123"
                           y3="2.12056"
                           yFract="0.25125118"
                           z3="4.14039"
                           zFract="0.18633618"/>
                     <atom elementType="O"
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                           x3="2.15636"
                           xFract="0.25549289"
                           y3="2.13088"
                           yFract="0.25247393"
                           z3="8.56755"
                           zFract="0.38557831"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.16703"
                           xFract="0.49372393"
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                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.49">
                  <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="4.2551"
                           xFract="0.50415877"
                           y3="0.03576"
                           yFract="0.00423697"
                           z3="10.08757"
                           zFract="0.45398605"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.30656"
                           xFract="0.74722275"
                           y3="4.19544"
                           yFract="0.49709005"
                           z3="4.21772"
                           zFract="0.18981638"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13704"
                           xFract="0.25320379"
                           y3="4.21364"
                           yFract="0.49924645"
                           z3="4.23081"
                           zFract="0.19040549"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.39827"
                           xFract="0.75808886"
                           y3="0.06423"
                           yFract="0.00761019"
                           z3="8.47428"
                           zFract="0.38138074"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.14486"
                           xFract="0.25413033"
                           y3="6.33362"
                           yFract="0.75042891"
                           z3="6.36049"
                           zFract="0.28625068"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23551"
                           xFract="0.50183768"
                           y3="4.21831"
                           yFract="0.49979976"
                           z3="6.37404"
                           zFract="0.28686049"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43313"
                           xFract="0.99918602"
                           y3="6.33428"
                           yFract="0.75050711"
                           z3="4.2226"
                           zFract="0.190036"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22396"
                           xFract="0.50046919"
                           y3="0.00996"
                           yFract="0.00118009"
                           z3="6.2084"
                           zFract="0.27940594"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11236"
                           xFract="0.25027962"
                           y3="0.01353"
                           yFract="0.00160308"
                           z3="8.44093"
                           zFract="0.37987984"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12464"
                           xFract="0.2517346"
                           y3="4.22103"
                           yFract="0.50012204"
                           z3="8.42384"
                           zFract="0.37911071"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32194"
                           xFract="0.74904502"
                           y3="8.43925"
                           yFract="0.99991114"
                           z3="4.18435"
                           zFract="0.18831458"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.42856"
                           xFract="0.99864455"
                           y3="0.02892"
                           yFract="0.00342654"
                           z3="6.34379"
                           zFract="0.2854991"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11973"
                           xFract="0.25115284"
                           y3="8.43598"
                           yFract="0.9995237"
                           z3="4.2006"
                           zFract="0.1890459"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.22578"
                           xFract="0.50068483"
                           y3="6.3195"
                           yFract="0.74875592"
                           z3="4.21258"
                           zFract="0.18958506"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24067"
                           xFract="0.50244905"
                           y3="6.28789"
                           yFract="0.74501066"
                           z3="8.59711"
                           zFract="0.38690864"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23403"
                           xFract="0.50166232"
                           y3="2.1138"
                           yFract="0.25045024"
                           z3="4.19808"
                           zFract="0.18893249"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30511"
                           xFract="0.74705095"
                           y3="2.09611"
                           yFract="0.24835427"
                           z3="6.46931"
                           zFract="0.29114806"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2400"
                           xFract="0.50236967"
                           y3="2.15625"
                           yFract="0.25547986"
                           z3="8.67371"
                           zFract="0.39035599"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00973"
                           xFract="0.00115284"
                           y3="2.09738"
                           yFract="0.24850474"
                           z3="8.65683"
                           zFract="0.38959631"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.27806"
                           xFract="0.74384597"
                           y3="6.32569"
                           yFract="0.74948934"
                           z3="6.3943"
                           zFract="0.28777228"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42333"
                           xFract="0.99802488"
                           y3="2.1115"
                           yFract="0.25017773"
                           z3="4.19382"
                           zFract="0.18874077"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.37584"
                           xFract="0.75543128"
                           y3="4.18791"
                           yFract="0.49619787"
                           z3="8.50167"
                           zFract="0.38261341"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00315"
                           xFract="0.00037322"
                           y3="6.34567"
                           yFract="0.75185664"
                           z3="8.48047"
                           zFract="0.38165932"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.4128"
                           xFract="0.99677725"
                           y3="4.19124"
                           yFract="0.49659242"
                           z3="6.31679"
                           zFract="0.28428398"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.14258"
                           xFract="0.25386019"
                           y3="2.12441"
                           yFract="0.25170735"
                           z3="6.39784"
                           zFract="0.28793159"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.09604"
                           xFract="0.01137915"
                           y3="2.12291"
                           yFract="0.25152962"
                           z3="6.24319"
                           zFract="0.28097165"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.19356"
                           xFract="0.25990047"
                           y3="8.4082"
                           yFract="0.99623223"
                           z3="6.35961"
                           zFract="0.28621107"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00603"
                           xFract="0.00071445"
                           y3="8.41652"
                           yFract="0.99721801"
                           z3="4.26882"
                           zFract="0.19211611"/>
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                           id="a48"
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                           xFract="0.00443839"
                           y3="0.00807"
                           yFract="0.00095616"
                           z3="8.4515"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           zFract="0.18637129"/>
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                           xFract="0.75203791"
                           y3="6.32279"
                           yFract="0.74914573"
                           z3="4.2756"
                           zFract="0.19242124"/>
                     <atom elementType="O"
                           id="a81"
                           x3="6.30333"
                           xFract="0.74684005"
                           y3="6.35864"
                           yFract="0.75339336"
                           z3="8.5371"
                           zFract="0.38420792"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a58" order="S"/>
                     <bond atomRefs2="a2 a80" order="S"/>
                     <bond atomRefs2="a2 a77" order="S"/>
                     <bond atomRefs2="a2 a74" order="S"/>
                     <bond atomRefs2="a2 a60" order="S"/>
                     <bond atomRefs2="a2 a75" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a64" order="S"/>
                     <bond atomRefs2="a3 a67" order="S"/>
                     <bond atomRefs2="a3 a70" order="S"/>
                     <bond atomRefs2="a3 a65" order="S"/>
                     <bond atomRefs2="a3 a77" order="S"/>
                     <bond atomRefs2="a4 a56" order="S"/>
                     <bond atomRefs2="a4 a52" order="S"/>
                     <bond atomRefs2="a4 a54" order="S"/>
                     <bond atomRefs2="a4 a44" order="S"/>
                     <bond atomRefs2="a5 a46" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a44" order="S"/>
                     <bond atomRefs2="a6 a55" order="S"/>
                     <bond atomRefs2="a6 a61" order="S"/>
                     <bond atomRefs2="a7 a73" order="S"/>
                     <bond atomRefs2="a7 a71" order="S"/>
                     <bond atomRefs2="a7 a65" order="S"/>
                     <bond atomRefs2="a7 a45" order="S"/>
                     <bond atomRefs2="a7 a63" order="S"/>
                     <bond atomRefs2="a7 a70" order="S"/>
                     <bond atomRefs2="a8 a77" order="S"/>
                     <bond atomRefs2="a8 a78" order="S"/>
                     <bond atomRefs2="a8 a75" order="S"/>
                     <bond atomRefs2="a8 a65" order="S"/>
                     <bond atomRefs2="a9 a80" order="S"/>
                     <bond atomRefs2="a10 a55" order="S"/>
                     <bond atomRefs2="a10 a53" order="S"/>
                     <bond atomRefs2="a11 a50" order="S"/>
                     <bond atomRefs2="a11 a44" order="S"/>
                     <bond atomRefs2="a11 a49" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a64" order="S"/>
                     <bond atomRefs2="a11 a52" order="S"/>
                     <bond atomRefs2="a12 a38" order="S"/>
                     <bond atomRefs2="a12 a58" order="S"/>
                     <bond atomRefs2="a12 a51" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a66" order="S"/>
                     <bond atomRefs2="a13 a69" order="S"/>
                     <bond atomRefs2="a13 a62" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a71" order="S"/>
                     <bond atomRefs2="a14 a65" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a51" order="S"/>
                     <bond atomRefs2="a14 a68" order="S"/>
                     <bond atomRefs2="a14 a78" order="S"/>
                     <bond atomRefs2="a15 a66" order="S"/>
                     <bond atomRefs2="a15 a67" order="S"/>
                     <bond atomRefs2="a15 a62" order="S"/>
                     <bond atomRefs2="a15 a64" order="S"/>
                     <bond atomRefs2="a15 a42" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a56" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a17 a80" order="S"/>
                     <bond atomRefs2="a17 a57" order="S"/>
                     <bond atomRefs2="a18 a55" order="S"/>
                     <bond atomRefs2="a19 a34" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a59" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a19 a74" order="S"/>
                     <bond atomRefs2="a20 a47" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a21 a57" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a74" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a23 a81" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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">-0.001 0.004 0.004 0.004 0.004 0.006 -0.000 0.001 -0.000 -0.002 -0.001 0.001 0.001 0.001 0.001 0.000 0.002 -0.001 0.000 0.001 0.001 -0.002 -0.001 -0.004 -0.003 -0.004 -0.001 -0.002 -0.006 -0.000 0.004 -0.001 0.003 -0.000 0.008 -0.000 -0.002 0.003 -0.006 0.006 -0.000 0.010 0.001 0.010 0.002 0.010 0.008 0.005 0.006 0.011 0.000 0.011 0.003 0.011 0.004 0.009 0.001 0.002 0.005 0.008 0.005 0.007 0.008 0.006 0.010 0.003 0.013 0.000 0.000 0.011 0.004 0.002 0.004 0.005 0.007 0.003 0.012 0.002 0.006 0.010 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.005 0.005 0.002 0.005 0.009 -0.003 -0.003 -0.002 -0.005 -0.005 0.002 0.004 0.002 0.002 0.002 0.004 -0.000 0.002 0.002 0.003 -0.003 0.000 -0.001 -0.002 -0.003 -0.001 0.001 -0.004 0.000 0.005 0.006 0.008 0.007 0.008 0.003 -0.001 0.007 0.009 0.006 0.004 0.145 0.040 0.066 0.027 0.201 0.103 0.057 0.111 0.165 0.006 0.167 0.130 0.119 0.092 0.187 -0.047 0.024 0.126 0.145 0.097 0.033 0.089 0.047 0.102 0.069 0.148 0.006 -0.009 0.092 0.059 -0.039 0.075 0.079 0.095 0.077 0.123 0.024 0.151 0.153 0.048</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.536 1.543 1.358 1.529 1.406 1.319 0.405 1.527 -0.861 1.229 0.001 0.002 0.001 0.001 0.001 0.001 -0.000 0.001 0.001 0.001 -0.027 0.048 0.449 0.445 0.521 0.403 0.047 0.535 -0.040 -0.462 0.015 0.016 0.022 0.006 0.003 -0.000 0.012 0.019 0.006 0.008 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">-0.001 1.544 1.551 1.364 1.538 1.421 1.317 0.403 1.525 -0.868 1.224 0.004 0.008 0.003 0.004 0.004 0.006 -0.001 0.003 0.005 0.004 -0.031 0.047 0.444 0.440 0.514 0.400 0.046 0.525 -0.041 -0.453 0.020 0.027 0.028 0.022 0.005 -0.003 0.021 0.023 0.018 0.011 0.155 0.041 0.076 0.029 0.211 0.111 0.062 0.117 0.176 0.007 0.178 0.134 0.130 0.096 0.195 -0.045 0.027 0.131 0.153 0.102 0.041 0.097 0.053 0.113 0.073 0.161 0.006 -0.009 0.103 0.062 -0.036 0.079 0.084 0.103 0.080 0.135 0.026 0.157 0.163 0.051</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.257</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.467</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">13.023</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">16.747</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.91221636</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.90380171</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.90800904</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7130</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3733235E-03</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="4.2551"
                        xFract="0.50415877"
                        y3="0.03576"
                        yFract="0.00423697"
                        z3="10.08757"
                        zFract="0.45398605"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.30656"
                        xFract="0.74722275"
                        y3="4.19544"
                        yFract="0.49709005"
                        z3="4.21772"
                        zFract="0.18981638"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.13704"
                        xFract="0.25320379"
                        y3="4.21364"
                        yFract="0.49924645"
                        z3="4.23081"
                        zFract="0.19040549"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.39827"
                        xFract="0.75808886"
                        y3="0.06423"
                        yFract="0.00761019"
                        z3="8.47428"
                        zFract="0.38138074"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.14486"
                        xFract="0.25413033"
                        y3="6.33362"
                        yFract="0.75042891"
                        z3="6.36049"
                        zFract="0.28625068"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.23551"
                        xFract="0.50183768"
                        y3="4.21831"
                        yFract="0.49979976"
                        z3="6.37404"
                        zFract="0.28686049"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.43313"
                        xFract="0.99918602"
                        y3="6.33428"
                        yFract="0.75050711"
                        z3="4.2226"
                        zFract="0.190036"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.22396"
                        xFract="0.50046919"
                        y3="0.00996"
                        yFract="0.00118009"
                        z3="6.2084"
                        zFract="0.27940594"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.11236"
                        xFract="0.25027962"
                        y3="0.01353"
                        yFract="0.00160308"
                        z3="8.44093"
                        zFract="0.37987984"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.12464"
                        xFract="0.2517346"
                        y3="4.22103"
                        yFract="0.50012204"
                        z3="8.42384"
                        zFract="0.37911071"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.32194"
                        xFract="0.74904502"
                        y3="8.43925"
                        yFract="0.99991114"
                        z3="4.18435"
                        zFract="0.18831458"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="8.42856"
                        xFract="0.99864455"
                        y3="0.02892"
                        yFract="0.00342654"
                        z3="6.34379"
                        zFract="0.2854991"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="2.11973"
                        xFract="0.25115284"
                        y3="8.43598"
                        yFract="0.9995237"
                        z3="4.2006"
                        zFract="0.1890459"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="4.22578"
                        xFract="0.50068483"
                        y3="6.3195"
                        yFract="0.74875592"
                        z3="4.21258"
                        zFract="0.18958506"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.24067"
                        xFract="0.50244905"
                        y3="6.28789"
                        yFract="0.74501066"
                        z3="8.59711"
                        zFract="0.38690864"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.23403"
                        xFract="0.50166232"
                        y3="2.1138"
                        yFract="0.25045024"
                        z3="4.19808"
                        zFract="0.18893249"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.30511"
                        xFract="0.74705095"
                        y3="2.09611"
                        yFract="0.24835427"
                        z3="6.46931"
                        zFract="0.29114806"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.2400"
                        xFract="0.50236967"
                        y3="2.15625"
                        yFract="0.25547986"
                        z3="8.67371"
                        zFract="0.39035599"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.00973"
                        xFract="0.00115284"
                        y3="2.09738"
                        yFract="0.24850474"
                        z3="8.65683"
                        zFract="0.38959631"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="6.27806"
                        xFract="0.74384597"
                        y3="6.32569"
                        yFract="0.74948934"
                        z3="6.3943"
                        zFract="0.28777228"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
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      </module>
   </module>
</module>
