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<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">
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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>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a41 a48" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:idipol">
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                         dictRef="v:pseudopotential"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="8.42683"
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                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.74996209"
                           z3="4.2344"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           y3="4.20249"
                           yFract="0.49792536"
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                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.99834834"
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                           y3="6.33891"
                           yFract="0.75105569"
                           z3="6.36939"
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                           y3="0.00318"
                           yFract="0.00037678"
                           z3="4.23562"
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                           yFract="0.7500"
                           z3="2.10979"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           y3="0.04525"
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                           yFract="0.49915995"
                           z3="4.20772"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24885782"
                           y3="4.19662"
                           yFract="0.49722986"
                           z3="8.41452"
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="6.33072"
                           yFract="0.75008531"
                           z3="8.41386"
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                           y3="2.11421"
                           yFract="0.25049882"
                           z3="8.58626"
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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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                           y3="4.22158"
                           yFract="0.5001872"
                           z3="6.38397"
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                           y3="6.29493"
                           yFract="0.74584479"
                           z3="6.32275"
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                           y3="2.09177"
                           yFract="0.24784005"
                           z3="6.38286"
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                           yFract="0.00025"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75366588"
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                           yFract="0.25456754"
                           z3="6.3619"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74727014"
                           y3="4.20892"
                           yFract="0.4986872"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="8.41266"
                           xFract="0.99676066"
                           y3="4.12713"
                           yFract="0.48899645"
                           z3="9.4728"
                           zFract="0.42631863"/>
                     <atom elementType="Ni"
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                           x3="8.43053"
                           xFract="0.99887796"
                           y3="2.10286"
                           yFract="0.24915403"
                           z3="4.22862"
                           zFract="0.19030693"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21644"
                           xFract="0.4995782"
                           y3="2.13117"
                           yFract="0.25250829"
                           z3="8.42886"
                           zFract="0.37933663"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21104"
                           xFract="0.49893839"
                           y3="6.32736"
                           yFract="0.7496872"
                           z3="4.23485"
                           zFract="0.19058731"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42677"
                           xFract="0.99843246"
                           y3="4.19746"
                           yFract="0.49732938"
                           z3="6.26802"
                           zFract="0.28208911"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09471"
                           xFract="0.24818839"
                           y3="8.42744"
                           yFract="0.99851185"
                           z3="4.24498"
                           zFract="0.1910432"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09558"
                           xFract="0.24829147"
                           y3="6.3369"
                           yFract="0.75081754"
                           z3="6.36146"
                           zFract="0.28629433"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33972"
                           xFract="0.75115166"
                           y3="0.00333"
                           yFract="0.00039455"
                           z3="4.23502"
                           zFract="0.19059496"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.04377"
                           xFract="0.00518602"
                           y3="0.04703"
                           yFract="0.00557227"
                           z3="6.3697"
                           zFract="0.28666517"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33735"
                           xFract="0.75087085"
                           y3="4.21311"
                           yFract="0.49918365"
                           z3="4.21056"
                           zFract="0.18949415"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.17893"
                           xFract="0.25816706"
                           y3="4.19401"
                           yFract="0.49692062"
                           z3="8.37425"
                           zFract="0.37687894"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20906"
                           xFract="0.49870379"
                           y3="6.32865"
                           yFract="0.74984005"
                           z3="8.40929"
                           zFract="0.3784559"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.43026"
                           xFract="0.99884597"
                           y3="2.0307"
                           yFract="0.24060427"
                           z3="8.57226"
                           zFract="0.38579028"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.28332"
                           xFract="0.50750237"
                           y3="4.21857"
                           yFract="0.49983057"
                           z3="6.38331"
                           zFract="0.28727768"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34474"
                           xFract="0.75174645"
                           y3="6.29245"
                           yFract="0.74555095"
                           z3="6.31777"
                           zFract="0.28432808"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10697"
                           xFract="0.249641"
                           y3="2.09109"
                           yFract="0.24775948"
                           z3="6.37912"
                           zFract="0.28708911"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10322"
                           xFract="0.24919668"
                           y3="0.01017"
                           yFract="0.00120498"
                           z3="8.63552"
                           zFract="0.38863726"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35812"
                           xFract="0.75333175"
                           y3="2.1514"
                           yFract="0.25490521"
                           z3="6.35739"
                           zFract="0.28611116"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.22771"
                           xFract="0.73788033"
                           y3="4.20935"
                           yFract="0.49873815"
                           z3="8.59433"
                           zFract="0.38678353"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2161"
                           xFract="0.49953791"
                           y3="2.11402"
                           yFract="0.2504763"
                           z3="4.21211"
                           zFract="0.18956391"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00078"
                           xFract="0.00009242"
                           y3="6.42125"
                           yFract="0.76081161"
                           z3="8.44906"
                           zFract="0.38024572"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.13024"
                           xFract="0.2523981"
                           y3="4.21621"
                           yFract="0.49955095"
                           z3="4.26156"
                           zFract="0.19178938"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21052"
                           xFract="0.49887678"
                           y3="0.00927"
                           yFract="0.00109834"
                           z3="6.35012"
                           zFract="0.28578398"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01444"
                           xFract="0.0017109"
                           y3="6.33161"
                           yFract="0.75019076"
                           z3="4.23495"
                           zFract="0.19059181"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33384"
                           xFract="0.75045498"
                           y3="0.02543"
                           yFract="0.00301303"
                           z3="8.44681"
                           zFract="0.38014446"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.1104"
                           xFract="0.01308057"
                           y3="2.13822"
                           yFract="0.2533436"
                           z3="6.24143"
                           zFract="0.28089244"/>
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                           id="a44"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11128"
                           xFract="0.25015166"
                           y3="8.26302"
                           yFract="0.97903081"
                           z3="6.25461"
                           zFract="0.2814856"/>
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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="0.99928791"
                           y3="0.01869"
                           yFract="0.00221445"
                           z3="4.21758"
                           zFract="0.18981008"/>
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                           xFract="0.99564455"
                           y3="0.08184"
                           yFract="0.00969668"
                           z3="8.49692"
                           zFract="0.38239964"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24890995"
                           y3="2.06927"
                           yFract="0.24517417"
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                           xFract="0.25836848"
                           y3="2.11079"
                           yFract="0.2500936"
                           z3="8.4480"
                           zFract="0.38019802"/>
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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="0.4881481"
                           y3="2.1636"
                           yFract="0.25635071"
                           z3="6.35871"
                           zFract="0.28617057"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75441469"
                           y3="8.37972"
                           yFract="0.99285782"
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                           zFract="0.28380153"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="8.4018"
                           xFract="0.99547393"
                           y3="4.1316"
                           yFract="0.48952607"
                           z3="9.52568"
                           zFract="0.42869847"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="8.43149"
                           xFract="0.99899171"
                           y3="2.10035"
                           yFract="0.24885664"
                           z3="4.22606"
                           zFract="0.19019172"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21742"
                           xFract="0.49969431"
                           y3="2.13112"
                           yFract="0.25250237"
                           z3="8.43022"
                           zFract="0.37939784"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21159"
                           xFract="0.49900355"
                           y3="6.32633"
                           yFract="0.74956517"
                           z3="4.23504"
                           zFract="0.19059586"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42642"
                           xFract="0.998391"
                           y3="4.19578"
                           yFract="0.49713033"
                           z3="6.2293"
                           zFract="0.28034653"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09507"
                           xFract="0.24823104"
                           y3="8.42806"
                           yFract="0.99858531"
                           z3="4.24468"
                           zFract="0.1910297"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09607"
                           xFract="0.24834953"
                           y3="6.33725"
                           yFract="0.750859"
                           z3="6.36044"
                           zFract="0.28624842"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33996"
                           xFract="0.75118009"
                           y3="0.00344"
                           yFract="0.00040758"
                           z3="4.2348"
                           zFract="0.19058506"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.04372"
                           xFract="0.00518009"
                           y3="0.04808"
                           yFract="0.00569668"
                           z3="6.36353"
                           zFract="0.28638749"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33471"
                           xFract="0.75055806"
                           y3="4.21316"
                           yFract="0.49918957"
                           z3="4.21119"
                           zFract="0.1895225"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.20625"
                           xFract="0.26140403"
                           y3="4.19363"
                           yFract="0.49687559"
                           z3="8.35725"
                           zFract="0.37611386"/>
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                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20936"
                           xFract="0.49873934"
                           y3="6.33076"
                           yFract="0.75009005"
                           z3="8.40821"
                           zFract="0.37840729"/>
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                           x3="8.43291"
                           xFract="0.99915995"
                           y3="2.00079"
                           yFract="0.23706043"
                           z3="8.56452"
                           zFract="0.38544194"/>
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                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="4.28581"
                           xFract="0.50779739"
                           y3="4.21727"
                           yFract="0.49967654"
                           z3="6.38071"
                           zFract="0.28716067"/>
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                           id="a25"
                           x3="6.34245"
                           xFract="0.75147512"
                           y3="6.29129"
                           yFract="0.74541351"
                           z3="6.31713"
                           zFract="0.28429928"/>
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                           id="a26"
                           x3="2.10747"
                           xFract="0.24970024"
                           y3="2.09067"
                           yFract="0.24770972"
                           z3="6.37885"
                           zFract="0.28707696"/>
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                           id="a27"
                           x3="2.10649"
                           xFract="0.24958412"
                           y3="0.01394"
                           yFract="0.00165166"
                           z3="8.63613"
                           zFract="0.38866472"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="6.35683"
                           xFract="0.75317891"
                           y3="2.15299"
                           yFract="0.2550936"
                           z3="6.35639"
                           zFract="0.28606616"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.19154"
                           xFract="0.73359479"
                           y3="4.2095"
                           yFract="0.49875592"
                           z3="8.58257"
                           zFract="0.38625428"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="4.21583"
                           xFract="0.49950592"
                           y3="2.11479"
                           yFract="0.25056754"
                           z3="4.21239"
                           zFract="0.18957651"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00020853"
                           y3="6.4545"
                           yFract="0.76475118"
                           z3="8.43752"
                           zFract="0.37972637"/>
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                           id="a36"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25268365"
                           y3="4.21589"
                           yFract="0.49951303"
                           z3="4.2628"
                           zFract="0.19184518"/>
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                           xFract="0.49885308"
                           y3="0.00989"
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                           xFract="0.00172512"
                           y3="6.33345"
                           yFract="0.75040877"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74974645"
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                           xFract="0.0000"
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                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           x3="8.39249"
                           xFract="0.99437085"
                           y3="4.1377"
                           yFract="0.49024882"
                           z3="9.5597"
                           zFract="0.43022952"/>
                     <atom elementType="Ni"
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                           x3="8.43263"
                           xFract="0.99912678"
                           y3="2.09551"
                           yFract="0.24828318"
                           z3="4.22288"
                           zFract="0.1900486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21734"
                           xFract="0.49968483"
                           y3="2.12626"
                           yFract="0.25192654"
                           z3="8.4319"
                           zFract="0.37947345"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21216"
                           xFract="0.49907109"
                           y3="6.32574"
                           yFract="0.74949526"
                           z3="4.23513"
                           zFract="0.19059991"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42774"
                           xFract="0.99854739"
                           y3="4.1962"
                           yFract="0.49718009"
                           z3="6.21575"
                           zFract="0.27973672"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09582"
                           xFract="0.24831991"
                           y3="8.42835"
                           yFract="0.99861967"
                           z3="4.24438"
                           zFract="0.1910162"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09158"
                           xFract="0.24781754"
                           y3="6.3396"
                           yFract="0.75113744"
                           z3="6.3645"
                           zFract="0.28643114"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33998"
                           xFract="0.75118246"
                           y3="0.00358"
                           yFract="0.00042417"
                           z3="4.23478"
                           zFract="0.19058416"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.04387"
                           xFract="0.00519787"
                           y3="0.04916"
                           yFract="0.00582464"
                           z3="6.35325"
                           zFract="0.28592484"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3296"
                           xFract="0.74995261"
                           y3="4.21313"
                           yFract="0.49918602"
                           z3="4.21033"
                           zFract="0.1894838"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.20723"
                           xFract="0.26152014"
                           y3="4.19482"
                           yFract="0.49701659"
                           z3="8.34947"
                           zFract="0.37576373"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20836"
                           xFract="0.49862085"
                           y3="6.33763"
                           yFract="0.75090403"
                           z3="8.40946"
                           zFract="0.37846355"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="8.4390"
                           xFract="0.99988152"
                           y3="1.99733"
                           yFract="0.23665047"
                           z3="8.55793"
                           zFract="0.38514536"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.28901"
                           xFract="0.50817654"
                           y3="4.21659"
                           yFract="0.49959597"
                           z3="6.37489"
                           zFract="0.28689874"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34078"
                           xFract="0.75127725"
                           y3="6.29051"
                           yFract="0.74532109"
                           z3="6.31976"
                           zFract="0.28441764"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10718"
                           xFract="0.24966588"
                           y3="2.09024"
                           yFract="0.24765877"
                           z3="6.38133"
                           zFract="0.28718857"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11444"
                           xFract="0.25052607"
                           y3="0.01649"
                           yFract="0.00195379"
                           z3="8.6373"
                           zFract="0.38871737"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35608"
                           xFract="0.75309005"
                           y3="2.15452"
                           yFract="0.25527488"
                           z3="6.35772"
                           zFract="0.28612601"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.16905"
                           xFract="0.73093009"
                           y3="4.20953"
                           yFract="0.49875948"
                           z3="8.56955"
                           zFract="0.38566832"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21559"
                           xFract="0.49947749"
                           y3="2.11517"
                           yFract="0.25061256"
                           z3="4.21219"
                           zFract="0.18956751"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00605"
                           xFract="0.00071682"
                           y3="6.46909"
                           yFract="0.76647986"
                           z3="8.43125"
                           zFract="0.37944419"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.13783"
                           xFract="0.25329739"
                           y3="4.21566"
                           yFract="0.49948578"
                           z3="4.2638"
                           zFract="0.19189019"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20974"
                           xFract="0.49878436"
                           y3="0.01046"
                           yFract="0.00123934"
                           z3="6.35045"
                           zFract="0.28579883"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01489"
                           xFract="0.00176422"
                           y3="6.3382"
                           yFract="0.75097156"
                           z3="4.23186"
                           zFract="0.19045275"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31607"
                           xFract="0.74834953"
                           y3="0.02818"
                           yFract="0.00333886"
                           z3="8.44313"
                           zFract="0.37997885"/>
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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="0.1111"
                           xFract="0.01316351"
                           y3="2.14799"
                           yFract="0.25450118"
                           z3="6.2485"
                           zFract="0.28121062"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.10618"
                           xFract="0.24954739"
                           y3="8.26401"
                           yFract="0.9791481"
                           z3="6.25605"
                           zFract="0.28155041"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99928436"
                           y3="0.01758"
                           yFract="0.00208294"
                           z3="4.21872"
                           zFract="0.18986139"/>
                     <atom elementType="O"
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                           x3="8.40103"
                           xFract="0.9953827"
                           y3="0.05154"
                           yFract="0.00610664"
                           z3="8.49854"
                           zFract="0.38247255"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24860545"
                           y3="2.07054"
                           yFract="0.24532464"
                           z3="4.29865"
                           zFract="0.1934586"/>
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                           xFract="0.25765284"
                           y3="2.11037"
                           yFract="0.25004384"
                           z3="8.45504"
                           zFract="0.38051485"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.11881"
                           xFract="0.48801066"
                           y3="2.15558"
                           yFract="0.25540047"
                           z3="6.36241"
                           zFract="0.28633708"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a48" 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.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.3812"
                           xFract="0.99303318"
                           y3="4.14511"
                           yFract="0.49112678"
                           z3="9.60097"
                           zFract="0.43208686"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="8.43401"
                           xFract="0.99929028"
                           y3="2.08965"
                           yFract="0.24758886"
                           z3="4.21903"
                           zFract="0.18987534"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21724"
                           xFract="0.49967299"
                           y3="2.12036"
                           yFract="0.25122749"
                           z3="8.43394"
                           zFract="0.37956526"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21285"
                           xFract="0.49915284"
                           y3="6.32502"
                           yFract="0.74940995"
                           z3="4.23525"
                           zFract="0.19060531"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42934"
                           xFract="0.99873697"
                           y3="4.1967"
                           yFract="0.49723934"
                           z3="6.19931"
                           zFract="0.27899685"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09673"
                           xFract="0.24842773"
                           y3="8.42872"
                           yFract="0.99866351"
                           z3="4.24401"
                           zFract="0.19099955"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08612"
                           xFract="0.24717062"
                           y3="6.34245"
                           yFract="0.75147512"
                           z3="6.36943"
                           zFract="0.28665302"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3400"
                           xFract="0.75118483"
                           y3="0.00375"
                           yFract="0.00044431"
                           z3="4.23475"
                           zFract="0.19058281"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.04407"
                           xFract="0.00522156"
                           y3="0.05048"
                           yFract="0.00598104"
                           z3="6.34077"
                           zFract="0.28536319"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32341"
                           xFract="0.74921919"
                           y3="4.2131"
                           yFract="0.49918246"
                           z3="4.20928"
                           zFract="0.18943654"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.20842"
                           xFract="0.26166114"
                           y3="4.19626"
                           yFract="0.4971872"
                           z3="8.34003"
                           zFract="0.37533888"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20716"
                           xFract="0.49847867"
                           y3="6.34597"
                           yFract="0.75189218"
                           z3="8.41098"
                           zFract="0.37853195"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00639"
                           xFract="0.00075711"
                           y3="1.99312"
                           yFract="0.23615166"
                           z3="8.54992"
                           zFract="0.38478488"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29289"
                           xFract="0.50863626"
                           y3="4.21576"
                           yFract="0.49949763"
                           z3="6.36784"
                           zFract="0.28658146"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33875"
                           xFract="0.75103673"
                           y3="6.28956"
                           yFract="0.74520853"
                           z3="6.32295"
                           zFract="0.28456121"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10682"
                           xFract="0.24962322"
                           y3="2.08971"
                           yFract="0.24759597"
                           z3="6.38434"
                           zFract="0.28732403"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1241"
                           xFract="0.25167062"
                           y3="0.01958"
                           yFract="0.00231991"
                           z3="8.63872"
                           zFract="0.38878128"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35517"
                           xFract="0.75298223"
                           y3="2.15637"
                           yFract="0.25549408"
                           z3="6.35932"
                           zFract="0.28619802"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.14176"
                           xFract="0.72769668"
                           y3="4.20955"
                           yFract="0.49876185"
                           z3="8.55376"
                           zFract="0.3849577"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21531"
                           xFract="0.49944431"
                           y3="2.11564"
                           yFract="0.25066825"
                           z3="4.21194"
                           zFract="0.18955626"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="0.01125"
                           xFract="0.00133294"
                           y3="6.48679"
                           yFract="0.76857701"
                           z3="8.42365"
                           zFract="0.37910216"/>
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                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.14411"
                           xFract="0.25404147"
                           y3="4.21538"
                           yFract="0.49945261"
                           z3="4.26501"
                           zFract="0.19194464"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20904"
                           xFract="0.49870142"
                           y3="0.01116"
                           yFract="0.00132227"
                           z3="6.35139"
                           zFract="0.28584113"/>
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                           id="a39"
                           x3="0.01529"
                           xFract="0.00181161"
                           y3="6.34398"
                           yFract="0.7516564"
                           z3="4.23013"
                           zFract="0.19037489"/>
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                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.30176"
                           xFract="0.74665403"
                           y3="0.02908"
                           yFract="0.0034455"
                           z3="8.44102"
                           zFract="0.37988389"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.01321682"
                           y3="2.15349"
                           yFract="0.25515284"
                           z3="6.25062"
                           zFract="0.28130603"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.24914336"
                           y3="8.26436"
                           yFract="0.97918957"
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                           zFract="0.28158551"/>
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99926777"
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                           zFract="0.18990954"/>
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                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                  <atomArray>
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                           x3="8.3748"
                           xFract="0.99227488"
                           y3="4.14953"
                           yFract="0.49165047"
                           z3="9.63041"
                           zFract="0.43341179"/>
                     <atom elementType="Ni"
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                           x3="8.43444"
                           xFract="0.99934123"
                           y3="2.08858"
                           yFract="0.24746209"
                           z3="4.21766"
                           zFract="0.18981368"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21716"
                           xFract="0.49966351"
                           y3="2.11852"
                           yFract="0.25100948"
                           z3="8.43489"
                           zFract="0.37960801"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2128"
                           xFract="0.49914692"
                           y3="6.32543"
                           yFract="0.74945853"
                           z3="4.23545"
                           zFract="0.19061431"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.4292"
                           xFract="0.99872038"
                           y3="4.19756"
                           yFract="0.49734123"
                           z3="6.19795"
                           zFract="0.27893564"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09783"
                           xFract="0.24855806"
                           y3="8.42848"
                           yFract="0.99863507"
                           z3="4.24393"
                           zFract="0.19099595"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08662"
                           xFract="0.24722986"
                           y3="6.34348"
                           yFract="0.75159716"
                           z3="6.37088"
                           zFract="0.28671827"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33942"
                           xFract="0.75111611"
                           y3="0.00372"
                           yFract="0.00044076"
                           z3="4.23487"
                           zFract="0.19058821"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.04365"
                           xFract="0.0051718"
                           y3="0.05107"
                           yFract="0.00605095"
                           z3="6.33669"
                           zFract="0.28517957"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32178"
                           xFract="0.74902607"
                           y3="4.21324"
                           yFract="0.49919905"
                           z3="4.20781"
                           zFract="0.18937039"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.20258"
                           xFract="0.26096919"
                           y3="4.19731"
                           yFract="0.49731161"
                           z3="8.33947"
                           zFract="0.37531368"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20615"
                           xFract="0.498359"
                           y3="6.34923"
                           yFract="0.75227844"
                           z3="8.41253"
                           zFract="0.37860171"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01009"
                           xFract="0.0011955"
                           y3="1.99507"
                           yFract="0.2363827"
                           z3="8.54836"
                           zFract="0.38471467"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29419"
                           xFract="0.50879028"
                           y3="4.21589"
                           yFract="0.49951303"
                           z3="6.36544"
                           zFract="0.28647345"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33828"
                           xFract="0.75098104"
                           y3="6.2896"
                           yFract="0.74521327"
                           z3="6.3251"
                           zFract="0.28465797"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10662"
                           xFract="0.24959953"
                           y3="2.08926"
                           yFract="0.24754265"
                           z3="6.38579"
                           zFract="0.28738929"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1279"
                           xFract="0.25212085"
                           y3="0.02022"
                           yFract="0.00239573"
                           z3="8.63965"
                           zFract="0.38882313"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35535"
                           xFract="0.75300355"
                           y3="2.15682"
                           yFract="0.25554739"
                           z3="6.36032"
                           zFract="0.28624302"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.13777"
                           xFract="0.72722393"
                           y3="4.20959"
                           yFract="0.49876659"
                           z3="8.54776"
                           zFract="0.38468767"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21517"
                           xFract="0.49942773"
                           y3="2.11515"
                           yFract="0.25061019"
                           z3="4.21176"
                           zFract="0.18954815"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0134"
                           xFract="0.00158768"
                           y3="6.4852"
                           yFract="0.76838863"
                           z3="8.42292"
                           zFract="0.37906931"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.14603"
                           xFract="0.25426896"
                           y3="4.21556"
                           yFract="0.49947393"
                           z3="4.26431"
                           zFract="0.19191314"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20851"
                           xFract="0.49863863"
                           y3="0.01106"
                           yFract="0.00131043"
                           z3="6.35114"
                           zFract="0.28582988"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01547"
                           xFract="0.00183294"
                           y3="6.34556"
                           yFract="0.7518436"
                           z3="4.22888"
                           zFract="0.19031863"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29782"
                           xFract="0.7461872"
                           y3="0.02896"
                           yFract="0.00343128"
                           z3="8.44045"
                           zFract="0.37985824"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.11157"
                           xFract="0.01321919"
                           y3="2.15547"
                           yFract="0.25538744"
                           z3="6.25025"
                           zFract="0.28128938"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10132"
                           xFract="0.24897156"
                           y3="8.26489"
                           yFract="0.97925237"
                           z3="6.25712"
                           zFract="0.28159856"/>
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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="8.43362"
                           xFract="0.99924408"
                           y3="0.0172"
                           yFract="0.00203791"
                           z3="4.21997"
                           zFract="0.18991764"/>
                     <atom elementType="O"
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                           x3="8.39696"
                           xFract="0.99490047"
                           y3="0.02816"
                           yFract="0.00333649"
                           z3="8.49728"
                           zFract="0.38241584"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.24832938"
                           y3="2.07192"
                           yFract="0.24548815"
                           z3="4.29684"
                           zFract="0.19337714"/>
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                           xFract="0.25736611"
                           y3="2.10346"
                           yFract="0.24922512"
                           z3="8.4579"
                           zFract="0.38064356"/>
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                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a48" 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.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.36907"
                           xFract="0.99159597"
                           y3="4.15347"
                           yFract="0.4921173"
                           z3="9.6567"
                           zFract="0.43459496"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="8.43483"
                           xFract="0.99938744"
                           y3="2.08763"
                           yFract="0.24734953"
                           z3="4.21643"
                           zFract="0.18975833"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21709"
                           xFract="0.49965521"
                           y3="2.11688"
                           yFract="0.25081517"
                           z3="8.43575"
                           zFract="0.37964671"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21276"
                           xFract="0.49914218"
                           y3="6.3258"
                           yFract="0.74950237"
                           z3="4.23564"
                           zFract="0.19062286"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42907"
                           xFract="0.99870498"
                           y3="4.19832"
                           yFract="0.49743128"
                           z3="6.19673"
                           zFract="0.27888074"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.0988"
                           xFract="0.24867299"
                           y3="8.42828"
                           yFract="0.99861137"
                           z3="4.24386"
                           zFract="0.1909928"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08705"
                           xFract="0.24728081"
                           y3="6.34439"
                           yFract="0.75170498"
                           z3="6.37218"
                           zFract="0.28677678"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33891"
                           xFract="0.75105569"
                           y3="0.00369"
                           yFract="0.0004372"
                           z3="4.23497"
                           zFract="0.19059271"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.04327"
                           xFract="0.00512678"
                           y3="0.0516"
                           yFract="0.00611374"
                           z3="6.33305"
                           zFract="0.28501575"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32032"
                           xFract="0.74885308"
                           y3="4.21336"
                           yFract="0.49921327"
                           z3="4.20649"
                           zFract="0.18931098"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.19736"
                           xFract="0.26035071"
                           y3="4.19825"
                           yFract="0.49742299"
                           z3="8.33897"
                           zFract="0.37529118"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20525"
                           xFract="0.49825237"
                           y3="6.35214"
                           yFract="0.75262322"
                           z3="8.41391"
                           zFract="0.37866382"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01338"
                           xFract="0.00158531"
                           y3="1.9968"
                           yFract="0.23658768"
                           z3="8.54697"
                           zFract="0.38465212"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29535"
                           xFract="0.50892773"
                           y3="4.21601"
                           yFract="0.49952725"
                           z3="6.36331"
                           zFract="0.28637759"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33786"
                           xFract="0.75093128"
                           y3="6.28964"
                           yFract="0.74521801"
                           z3="6.32701"
                           zFract="0.28474392"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10644"
                           xFract="0.2495782"
                           y3="2.08886"
                           yFract="0.24749526"
                           z3="6.38708"
                           zFract="0.28744734"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13129"
                           xFract="0.25252251"
                           y3="0.0208"
                           yFract="0.00246445"
                           z3="8.64048"
                           zFract="0.38886049"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35551"
                           xFract="0.75302251"
                           y3="2.15723"
                           yFract="0.25559597"
                           z3="6.36121"
                           zFract="0.28628308"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.13421"
                           xFract="0.72680213"
                           y3="4.20962"
                           yFract="0.49877014"
                           z3="8.54241"
                           zFract="0.38444689"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21504"
                           xFract="0.49941232"
                           y3="2.11471"
                           yFract="0.25055806"
                           z3="4.2116"
                           zFract="0.18954095"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01533"
                           xFract="0.00181635"
                           y3="6.48378"
                           yFract="0.76822038"
                           z3="8.42226"
                           zFract="0.3790396"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.14774"
                           xFract="0.25447156"
                           y3="4.21572"
                           yFract="0.49949289"
                           z3="4.26369"
                           zFract="0.19188524"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20804"
                           xFract="0.49858294"
                           y3="0.01098"
                           yFract="0.00130095"
                           z3="6.35091"
                           zFract="0.28581953"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01563"
                           xFract="0.0018519"
                           y3="6.34697"
                           yFract="0.75201066"
                           z3="4.22776"
                           zFract="0.19026823"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.2943"
                           xFract="0.74577014"
                           y3="0.02886"
                           yFract="0.00341943"
                           z3="8.43994"
                           zFract="0.37983528"/>
                     <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="0.11159"
                           xFract="0.01322156"
                           y3="2.15724"
                           yFract="0.25559716"
                           z3="6.24992"
                           zFract="0.28127453"/>
                     <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="2.10003"
                           xFract="0.24881872"
                           y3="8.26537"
                           yFract="0.97930924"
                           z3="6.25738"
                           zFract="0.28161026"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.43344"
                           xFract="0.99922275"
                           y3="0.01733"
                           yFract="0.00205332"
                           z3="4.22013"
                           zFract="0.18992484"/>
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                           xFract="0.9947109"
                           y3="0.0262"
                           yFract="0.00310427"
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                           zFract="0.38236634"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                  <atomArray>
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                           xFract="0.99110071"
                           y3="4.15779"
                           yFract="0.49262915"
                           z3="9.67517"
                           zFract="0.43542619"/>
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                           xFract="0.99941943"
                           y3="2.08827"
                           yFract="0.24742536"
                           z3="4.21529"
                           zFract="0.18970702"/>
                     <atom elementType="Ni"
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                           x3="4.21705"
                           xFract="0.49965047"
                           y3="2.11631"
                           yFract="0.25074763"
                           z3="8.43681"
                           zFract="0.37969442"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21246"
                           xFract="0.49910664"
                           y3="6.32689"
                           yFract="0.74963152"
                           z3="4.23596"
                           zFract="0.19063726"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42838"
                           xFract="0.99862322"
                           y3="4.19982"
                           yFract="0.497609"
                           z3="6.19932"
                           zFract="0.2789973"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10058"
                           xFract="0.24888389"
                           y3="8.42773"
                           yFract="0.99854621"
                           z3="4.24383"
                           zFract="0.19099145"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08991"
                           xFract="0.24761967"
                           y3="6.34522"
                           yFract="0.75180332"
                           z3="6.37237"
                           zFract="0.28678533"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33776"
                           xFract="0.75091943"
                           y3="0.0035"
                           yFract="0.00041469"
                           z3="4.23521"
                           zFract="0.19060351"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.04223"
                           xFract="0.00500355"
                           y3="0.05218"
                           yFract="0.00618246"
                           z3="6.33058"
                           zFract="0.28490459"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31996"
                           xFract="0.74881043"
                           y3="4.21371"
                           yFract="0.49925474"
                           z3="4.20387"
                           zFract="0.18919307"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.18698"
                           xFract="0.25912085"
                           y3="4.19965"
                           yFract="0.49758886"
                           z3="8.3415"
                           zFract="0.37540504"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2037"
                           xFract="0.49806872"
                           y3="6.35453"
                           yFract="0.7529064"
                           z3="8.41644"
                           zFract="0.37877768"/>
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                           id="a22"
                           x3="0.01764"
                           xFract="0.00209005"
                           y3="2.0012"
                           yFract="0.237109"
                           z3="8.54762"
                           zFract="0.38468137"/>
                     <atom elementType="Cu"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29617"
                           xFract="0.50902488"
                           y3="4.21661"
                           yFract="0.49959834"
                           z3="6.36195"
                           zFract="0.28631638"/>
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                           id="a25"
                           x3="6.33771"
                           xFract="0.75091351"
                           y3="6.2902"
                           yFract="0.74528436"
                           z3="6.32971"
                           zFract="0.28486544"/>
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                           id="a26"
                           x3="2.10625"
                           xFract="0.24955569"
                           y3="2.08812"
                           yFract="0.24740758"
                           z3="6.38841"
                           zFract="0.2875072"/>
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                           id="a27"
                           x3="2.13437"
                           xFract="0.25288744"
                           y3="0.02074"
                           yFract="0.00245735"
                           z3="8.64176"
                           zFract="0.38891809"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="6.3563"
                           xFract="0.75311611"
                           y3="2.15724"
                           yFract="0.25559716"
                           z3="6.36232"
                           zFract="0.28633303"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.13685"
                           xFract="0.72711493"
                           y3="4.20949"
                           yFract="0.49875474"
                           z3="8.5368"
                           zFract="0.38419442"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.21485"
                           xFract="0.49938981"
                           y3="2.11353"
                           yFract="0.25041825"
                           z3="4.21142"
                           zFract="0.18953285"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="0.01731"
                           xFract="0.00205095"
                           y3="6.47433"
                           yFract="0.76710071"
                           z3="8.42344"
                           zFract="0.37909271"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25457464"
                           y3="4.21615"
                           yFract="0.49954384"
                           z3="4.26147"
                           zFract="0.19178533"/>
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                           xFract="0.49849645"
                           y3="0.01053"
                           yFract="0.00124763"
                           z3="6.34985"
                           zFract="0.28577183"/>
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                           x3="0.01576"
                           xFract="0.0018673"
                           y3="6.34743"
                           yFract="0.75206517"
                           z3="4.22578"
                           zFract="0.19017912"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.29323"
                           xFract="0.74564336"
                           y3="0.02831"
                           yFract="0.00335427"
                           z3="8.43964"
                           zFract="0.37982178"/>
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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="0.11142"
                           xFract="0.01320142"
                           y3="2.15931"
                           yFract="0.25584242"
                           z3="6.24825"
                           zFract="0.28119937"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09865"
                           xFract="0.24865521"
                           y3="8.26639"
                           yFract="0.97943009"
                           z3="6.25766"
                           zFract="0.28162286"/>
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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="0.99918602"
                           y3="0.01794"
                           yFract="0.00212559"
                           z3="4.21988"
                           zFract="0.18991359"/>
                     <atom elementType="O"
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                           xFract="0.9943827"
                           y3="0.03071"
                           yFract="0.00363863"
                           z3="8.49341"
                           zFract="0.38224167"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a48" 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.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.34976"
                           xFract="0.98930806"
                           y3="4.17344"
                           yFract="0.49448341"
                           z3="9.74209"
                           zFract="0.43843789"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="8.43611"
                           xFract="0.9995391"
                           y3="2.09057"
                           yFract="0.24769787"
                           z3="4.21117"
                           zFract="0.1895216"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21693"
                           xFract="0.49963626"
                           y3="2.11426"
                           yFract="0.25050474"
                           z3="8.44065"
                           zFract="0.37986724"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2114"
                           xFract="0.49898104"
                           y3="6.33086"
                           yFract="0.7501019"
                           z3="4.23711"
                           zFract="0.19068902"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42589"
                           xFract="0.9983282"
                           y3="4.20524"
                           yFract="0.49825118"
                           z3="6.20872"
                           zFract="0.27942034"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10703"
                           xFract="0.2496481"
                           y3="8.42575"
                           yFract="0.99831161"
                           z3="4.2437"
                           zFract="0.1909856"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.10025"
                           xFract="0.24884479"
                           y3="6.34822"
                           yFract="0.75215877"
                           z3="6.37306"
                           zFract="0.28681638"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33361"
                           xFract="0.75042773"
                           y3="0.00282"
                           yFract="0.00033412"
                           z3="4.23609"
                           zFract="0.19064311"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.03844"
                           xFract="0.0045545"
                           y3="0.0543"
                           yFract="0.00643365"
                           z3="6.32163"
                           zFract="0.2845018"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31867"
                           xFract="0.74865758"
                           y3="4.21496"
                           yFract="0.49940284"
                           z3="4.1944"
                           zFract="0.18876688"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.14935"
                           xFract="0.25466232"
                           y3="4.20472"
                           yFract="0.49818957"
                           z3="8.35064"
                           zFract="0.37581638"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1981"
                           xFract="0.49740521"
                           y3="6.3632"
                           yFract="0.75393365"
                           z3="8.42558"
                           zFract="0.37918902"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03304"
                           xFract="0.00391469"
                           y3="2.01713"
                           yFract="0.23899645"
                           z3="8.54996"
                           zFract="0.38478668"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29916"
                           xFract="0.50937915"
                           y3="4.21881"
                           yFract="0.499859"
                           z3="6.35702"
                           zFract="0.28609451"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33717"
                           xFract="0.75084953"
                           y3="6.29224"
                           yFract="0.74552607"
                           z3="6.33947"
                           zFract="0.28530468"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10558"
                           xFract="0.2494763"
                           y3="2.08541"
                           yFract="0.24708649"
                           z3="6.39326"
                           zFract="0.28772547"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14552"
                           xFract="0.25420853"
                           y3="0.02053"
                           yFract="0.00243246"
                           z3="8.64641"
                           zFract="0.38912736"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35915"
                           xFract="0.75345379"
                           y3="2.1573"
                           yFract="0.25560427"
                           z3="6.36631"
                           zFract="0.2865126"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.14639"
                           xFract="0.72824526"
                           y3="4.20903"
                           yFract="0.49870024"
                           z3="8.51651"
                           zFract="0.38328128"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21417"
                           xFract="0.49930924"
                           y3="2.10925"
                           yFract="0.24991114"
                           z3="4.21076"
                           zFract="0.18950315"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.02448"
                           xFract="0.00290047"
                           y3="6.44007"
                           yFract="0.76304147"
                           z3="8.42769"
                           zFract="0.37928398"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.15175"
                           xFract="0.25494668"
                           y3="4.21771"
                           yFract="0.49972867"
                           z3="4.25345"
                           zFract="0.19142439"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20463"
                           xFract="0.49817891"
                           y3="0.0089"
                           yFract="0.0010545"
                           z3="6.34601"
                           zFract="0.28559901"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01623"
                           xFract="0.00192299"
                           y3="6.3491"
                           yFract="0.75226303"
                           z3="4.2186"
                           zFract="0.18985599"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28937"
                           xFract="0.74518602"
                           y3="0.02635"
                           yFract="0.00312204"
                           z3="8.43855"
                           zFract="0.37977273"/>
                     <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="0.11081"
                           xFract="0.01312915"
                           y3="2.16681"
                           yFract="0.25673104"
                           z3="6.24217"
                           zFract="0.28092574"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09364"
                           xFract="0.24806161"
                           y3="8.27007"
                           yFract="0.97986611"
                           z3="6.25866"
                           zFract="0.28166787"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43199"
                           xFract="0.99905095"
                           y3="0.02012"
                           yFract="0.00238389"
                           z3="4.21899"
                           zFract="0.18987354"/>
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                           id="a48"
                           x3="8.38258"
                           xFract="0.99319668"
                           y3="0.04704"
                           yFract="0.00557346"
                           z3="8.48338"
                           zFract="0.38179028"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24827251"
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                           zFract="0.28693969"/>
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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.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>
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                  <atomArray>
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                           x3="8.34498"
                           xFract="0.98874171"
                           y3="4.17705"
                           yFract="0.49491114"
                           z3="9.76855"
                           zFract="0.43962871"/>
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                           x3="8.43599"
                           xFract="0.99952488"
                           y3="2.09373"
                           yFract="0.24807227"
                           z3="4.21096"
                           zFract="0.18951215"/>
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                           x3="4.21754"
                           xFract="0.49970853"
                           y3="2.11889"
                           yFract="0.25105332"
                           z3="8.4410"
                           zFract="0.37988299"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21193"
                           xFract="0.49904384"
                           y3="6.33146"
                           yFract="0.75017299"
                           z3="4.23694"
                           zFract="0.19068137"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42708"
                           xFract="0.99846919"
                           y3="4.20649"
                           yFract="0.49839929"
                           z3="6.21019"
                           zFract="0.2794865"/>
                     <atom elementType="Ni"
                           id="a8"
                           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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10752"
                           xFract="0.24970616"
                           y3="8.42594"
                           yFract="0.99833412"
                           z3="4.24344"
                           zFract="0.1909739"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09868"
                           xFract="0.24865877"
                           y3="6.34877"
                           yFract="0.75222393"
                           z3="6.36841"
                           zFract="0.28660711"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33313"
                           xFract="0.75037085"
                           y3="0.0024"
                           yFract="0.00028436"
                           z3="4.23608"
                           zFract="0.19064266"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0368"
                           xFract="0.00436019"
                           y3="0.05415"
                           yFract="0.00641588"
                           z3="6.32485"
                           zFract="0.28464671"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32109"
                           xFract="0.74894431"
                           y3="4.21534"
                           yFract="0.49944787"
                           z3="4.19148"
                           zFract="0.18863546"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.14513"
                           xFract="0.25416232"
                           y3="4.20497"
                           yFract="0.49821919"
                           z3="8.35568"
                           zFract="0.3760432"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.19703"
                           xFract="0.49727844"
                           y3="6.35982"
                           yFract="0.75353318"
                           z3="8.42827"
                           zFract="0.37931008"/>
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                           id="a22"
                           x3="0.0352"
                           xFract="0.00417062"
                           y3="2.01886"
                           yFract="0.23920142"
                           z3="8.55694"
                           zFract="0.38510081"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2979"
                           xFract="0.50922986"
                           y3="4.21959"
                           yFract="0.49995142"
                           z3="6.35996"
                           zFract="0.28622682"/>
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                           x3="6.33699"
                           xFract="0.7508282"
                           y3="6.29363"
                           yFract="0.74569076"
                           z3="6.33958"
                           zFract="0.28530963"/>
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                           x3="2.1061"
                           xFract="0.24953791"
                           y3="2.08447"
                           yFract="0.24697512"
                           z3="6.39221"
                           zFract="0.28767822"/>
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                           id="a27"
                           x3="2.14351"
                           xFract="0.25397038"
                           y3="0.01923"
                           yFract="0.00227844"
                           z3="8.64746"
                           zFract="0.38917462"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="6.36014"
                           xFract="0.75357109"
                           y3="2.15598"
                           yFract="0.25544787"
                           z3="6.36571"
                           zFract="0.2864856"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.15077"
                           xFract="0.72876422"
                           y3="4.20765"
                           yFract="0.49853673"
                           z3="8.51315"
                           zFract="0.38313006"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21412"
                           xFract="0.49930332"
                           y3="2.10842"
                           yFract="0.2498128"
                           z3="4.21129"
                           zFract="0.189527"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="0.02426"
                           xFract="0.00287441"
                           y3="6.43361"
                           yFract="0.76227607"
                           z3="8.4279"
                           zFract="0.37929343"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25471919"
                           y3="4.21797"
                           yFract="0.49975948"
                           z3="4.24955"
                           zFract="0.19124887"/>
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                           xFract="0.498141"
                           y3="0.00878"
                           yFract="0.00104028"
                           z3="6.34491"
                           zFract="0.2855495"/>
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                           xFract="0.00186967"
                           y3="6.34712"
                           yFract="0.75202844"
                           z3="4.21572"
                           zFract="0.18972637"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.29553"
                           xFract="0.74591588"
                           y3="0.02607"
                           yFract="0.00308886"
                           z3="8.43857"
                           zFract="0.37977363"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.01307109"
                           y3="2.17177"
                           yFract="0.25731872"
                           z3="6.23994"
                           zFract="0.28082538"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2480545"
                           y3="8.27112"
                           yFract="0.97999052"
                           z3="6.25822"
                           zFract="0.28164806"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99904502"
                           y3="0.02132"
                           yFract="0.00252607"
                           z3="4.21782"
                           zFract="0.18982088"/>
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                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a48" 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.19">
                  <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="8.33282"
                           xFract="0.98730095"
                           y3="4.18631"
                           yFract="0.49600829"
                           z3="9.84022"
                           zFract="0.44285419"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="8.43559"
                           xFract="0.99947749"
                           y3="2.10268"
                           yFract="0.2491327"
                           z3="4.21033"
                           zFract="0.1894838"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21942"
                           xFract="0.49993128"
                           y3="2.13218"
                           yFract="0.25262796"
                           z3="8.44194"
                           zFract="0.37992529"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21363"
                           xFract="0.49924526"
                           y3="6.3330"
                           yFract="0.75035545"
                           z3="4.23636"
                           zFract="0.19065527"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.43085"
                           xFract="0.99891588"
                           y3="4.21032"
                           yFract="0.49885308"
                           z3="6.21496"
                           zFract="0.27970117"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10859"
                           xFract="0.24983294"
                           y3="8.42666"
                           yFract="0.99841943"
                           z3="4.24256"
                           zFract="0.19093429"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09438"
                           xFract="0.24814929"
                           y3="6.35022"
                           yFract="0.75239573"
                           z3="6.35507"
                           zFract="0.28600675"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33196"
                           xFract="0.75023223"
                           y3="0.00123"
                           yFract="0.00014573"
                           z3="4.23586"
                           zFract="0.19063276"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.03215"
                           xFract="0.00380924"
                           y3="0.05381"
                           yFract="0.00637559"
                           z3="6.3343"
                           zFract="0.28507201"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32802"
                           xFract="0.7497654"
                           y3="4.21635"
                           yFract="0.49956754"
                           z3="4.18331"
                           zFract="0.18826778"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.13368"
                           xFract="0.25280569"
                           y3="4.2054"
                           yFract="0.49827014"
                           z3="8.37056"
                           zFract="0.37671287"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19411"
                           xFract="0.49693246"
                           y3="6.34982"
                           yFract="0.75234834"
                           z3="8.43574"
                           zFract="0.37964626"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04109"
                           xFract="0.00486848"
                           y3="2.02353"
                           yFract="0.23975474"
                           z3="8.57783"
                           zFract="0.38604095"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29403"
                           xFract="0.50877133"
                           y3="4.22186"
                           yFract="0.50022038"
                           z3="6.36864"
                           zFract="0.28661746"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33629"
                           xFract="0.75074526"
                           y3="6.29762"
                           yFract="0.74616351"
                           z3="6.33949"
                           zFract="0.28530558"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10774"
                           xFract="0.24973223"
                           y3="2.08173"
                           yFract="0.24665047"
                           z3="6.38907"
                           zFract="0.2875369"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13743"
                           xFract="0.25325"
                           y3="0.01548"
                           yFract="0.00183412"
                           z3="8.65034"
                           zFract="0.38930423"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3628"
                           xFract="0.75388626"
                           y3="2.15203"
                           yFract="0.25497986"
                           z3="6.36384"
                           zFract="0.28640144"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.16316"
                           xFract="0.73023223"
                           y3="4.20359"
                           yFract="0.49805569"
                           z3="8.5038"
                           zFract="0.38270927"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21407"
                           xFract="0.49929739"
                           y3="2.10624"
                           yFract="0.2495545"
                           z3="4.21289"
                           zFract="0.18959901"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.02324"
                           xFract="0.00275355"
                           y3="6.41571"
                           yFract="0.76015521"
                           z3="8.42853"
                           zFract="0.37932178"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.14433"
                           xFract="0.25406754"
                           y3="4.21862"
                           yFract="0.49983649"
                           z3="4.23845"
                           zFract="0.19074932"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20347"
                           xFract="0.49804147"
                           y3="0.00849"
                           yFract="0.00100592"
                           z3="6.34223"
                           zFract="0.28542889"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01434"
                           xFract="0.00169905"
                           y3="6.34149"
                           yFract="0.75136137"
                           z3="4.20742"
                           zFract="0.18935284"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31311"
                           xFract="0.74799882"
                           y3="0.02541"
                           yFract="0.00301066"
                           z3="8.43868"
                           zFract="0.37977858"/>
                     <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="0.10886"
                           xFract="0.0128981"
                           y3="2.18705"
                           yFract="0.25912915"
                           z3="6.23363"
                           zFract="0.2805414"/>
                     <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="2.09331"
                           xFract="0.24802251"
                           y3="8.27402"
                           yFract="0.98033412"
                           z3="6.25673"
                           zFract="0.28158101"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43187"
                           xFract="0.99903673"
                           y3="0.02463"
                           yFract="0.00291825"
                           z3="4.21477"
                           zFract="0.18968362"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.37304"
                           xFract="0.99206635"
                           y3="0.06146"
                           yFract="0.00728199"
                           z3="8.46098"
                           zFract="0.38078218"/>
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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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                           x3="2.10079"
                           xFract="0.24890877"
                           y3="2.06817"
                           yFract="0.24504384"
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                           zFract="0.19342799"/>
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                           xFract="0.25874408"
                           y3="2.06432"
                           yFract="0.24458768"
                           z3="8.44304"
                           zFract="0.3799748"/>
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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="0.48843483"
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                           yFract="0.25314573"
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                           zFract="0.28720387"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5000"
                           y3="0.0000"
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                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" 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.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>
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                           x3="8.3305"
                           xFract="0.98702607"
                           y3="4.18824"
                           yFract="0.49623697"
                           z3="9.86567"
                           zFract="0.44399955"/>
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                           x3="8.4353"
                           xFract="0.99944313"
                           y3="2.10686"
                           yFract="0.24962796"
                           z3="4.20998"
                           zFract="0.18946805"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2207"
                           xFract="0.50008294"
                           y3="2.13888"
                           yFract="0.2534218"
                           z3="8.44224"
                           zFract="0.37993879"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21489"
                           xFract="0.49939455"
                           y3="6.33326"
                           yFract="0.75038626"
                           z3="4.23579"
                           zFract="0.19062961"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.43355"
                           xFract="0.99923578"
                           y3="4.21281"
                           yFract="0.4991481"
                           z3="6.21876"
                           zFract="0.27987219"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10834"
                           xFract="0.24980332"
                           y3="8.42753"
                           yFract="0.99852251"
                           z3="4.24179"
                           zFract="0.19089964"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09267"
                           xFract="0.24794668"
                           y3="6.35064"
                           yFract="0.7524455"
                           z3="6.34835"
                           zFract="0.28570432"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33185"
                           xFract="0.75021919"
                           y3="0.00075"
                           yFract="0.00008886"
                           z3="4.23535"
                           zFract="0.19060981"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02993"
                           xFract="0.00354621"
                           y3="0.05388"
                           yFract="0.00638389"
                           z3="6.33957"
                           zFract="0.28530918"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33146"
                           xFract="0.75017299"
                           y3="4.21663"
                           yFract="0.49960071"
                           z3="4.17972"
                           zFract="0.18810621"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12956"
                           xFract="0.25231754"
                           y3="4.20492"
                           yFract="0.49821327"
                           z3="8.37916"
                           zFract="0.37709991"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19304"
                           xFract="0.49680569"
                           y3="6.34405"
                           yFract="0.75166469"
                           z3="8.43884"
                           zFract="0.37978578"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04335"
                           xFract="0.00513626"
                           y3="2.0252"
                           yFract="0.23995261"
                           z3="8.59054"
                           zFract="0.38661296"/>
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                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29139"
                           xFract="0.50845853"
                           y3="4.22308"
                           yFract="0.50036493"
                           z3="6.37357"
                           zFract="0.28683933"/>
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                           x3="6.33553"
                           xFract="0.75065521"
                           y3="6.2996"
                           yFract="0.7463981"
                           z3="6.33841"
                           zFract="0.28525698"/>
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                           id="a26"
                           x3="2.10891"
                           xFract="0.24987085"
                           y3="2.08031"
                           yFract="0.24648223"
                           z3="6.38709"
                           zFract="0.28744779"/>
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                           id="a27"
                           x3="2.13359"
                           xFract="0.25279502"
                           y3="0.01355"
                           yFract="0.00160545"
                           z3="8.65143"
                           zFract="0.38935329"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.36372"
                           xFract="0.75399526"
                           y3="2.1497"
                           yFract="0.25470379"
                           z3="6.36256"
                           zFract="0.28634383"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.16897"
                           xFract="0.73092062"
                           y3="4.20125"
                           yFract="0.49777844"
                           z3="8.4998"
                           zFract="0.38252925"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.21423"
                           xFract="0.49931635"
                           y3="2.10571"
                           yFract="0.24949171"
                           z3="4.21382"
                           zFract="0.18964086"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.02169"
                           xFract="0.00256991"
                           y3="6.40823"
                           yFract="0.75926896"
                           z3="8.4289"
                           zFract="0.37933843"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.14156"
                           xFract="0.25373934"
                           y3="4.2187"
                           yFract="0.49984597"
                           z3="4.23315"
                           zFract="0.1905108"/>
                     <atom elementType="Zn"
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                           xFract="0.49802014"
                           y3="0.00848"
                           yFract="0.00100474"
                           z3="6.34201"
                           zFract="0.28541899"/>
                     <atom elementType="Zn"
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                           x3="0.0133"
                           xFract="0.00157583"
                           y3="6.3388"
                           yFract="0.75104265"
                           z3="4.20314"
                           zFract="0.18916022"/>
                     <atom elementType="Zn"
                           id="a40"
                           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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                           x3="6.32168"
                           xFract="0.74901422"
                           y3="0.02541"
                           yFract="0.00301066"
                           z3="8.43889"
                           zFract="0.37978803"/>
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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="0.1080"
                           xFract="0.01279621"
                           y3="2.1974"
                           yFract="0.26035545"
                           z3="6.23066"
                           zFract="0.28040774"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.0929"
                           xFract="0.24797393"
                           y3="8.27524"
                           yFract="0.98047867"
                           z3="6.25533"
                           zFract="0.281518"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" 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.22">
                  <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="8.32726"
                           xFract="0.98664218"
                           y3="4.19094"
                           yFract="0.49655687"
                           z3="9.9014"
                           zFract="0.44560756"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="8.43488"
                           xFract="0.99939336"
                           y3="2.11274"
                           yFract="0.25032464"
                           z3="4.20949"
                           zFract="0.18944599"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2225"
                           xFract="0.50029621"
                           y3="2.14829"
                           yFract="0.25453673"
                           z3="8.44265"
                           zFract="0.37995725"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21665"
                           xFract="0.49960308"
                           y3="6.33364"
                           yFract="0.75043128"
                           z3="4.23499"
                           zFract="0.19059361"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.43734"
                           xFract="0.99968483"
                           y3="4.21632"
                           yFract="0.49956398"
                           z3="6.22411"
                           zFract="0.28011296"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10798"
                           xFract="0.24976066"
                           y3="8.42875"
                           yFract="0.99866706"
                           z3="4.24071"
                           zFract="0.19085104"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09028"
                           xFract="0.24766351"
                           y3="6.35124"
                           yFract="0.75251659"
                           z3="6.3389"
                           zFract="0.28527903"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33168"
                           xFract="0.75019905"
                           y3="0.00008"
                           yFract="0.00000948"
                           z3="4.23462"
                           zFract="0.19057696"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02681"
                           xFract="0.00317654"
                           y3="0.05398"
                           yFract="0.00639573"
                           z3="6.34698"
                           zFract="0.28564266"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33629"
                           xFract="0.75074526"
                           y3="4.21701"
                           yFract="0.49964573"
                           z3="4.17467"
                           zFract="0.18787894"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12379"
                           xFract="0.25163389"
                           y3="4.20424"
                           yFract="0.4981327"
                           z3="8.39123"
                           zFract="0.37764311"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19154"
                           xFract="0.49662796"
                           y3="6.33595"
                           yFract="0.75070498"
                           z3="8.4432"
                           zFract="0.379982"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04652"
                           xFract="0.00551185"
                           y3="2.02753"
                           yFract="0.24022867"
                           z3="8.60838"
                           zFract="0.38741584"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.28767"
                           xFract="0.50801777"
                           y3="4.22478"
                           yFract="0.50056635"
                           z3="6.38048"
                           zFract="0.28715032"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33445"
                           xFract="0.75052725"
                           y3="6.30238"
                           yFract="0.74672749"
                           z3="6.33689"
                           zFract="0.28518857"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11055"
                           xFract="0.25006517"
                           y3="2.07831"
                           yFract="0.24624526"
                           z3="6.38431"
                           zFract="0.28732268"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1282"
                           xFract="0.2521564"
                           y3="0.01084"
                           yFract="0.00128436"
                           z3="8.65296"
                           zFract="0.38942214"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.36502"
                           xFract="0.75414929"
                           y3="2.14641"
                           yFract="0.25431398"
                           z3="6.36075"
                           zFract="0.28626238"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.17713"
                           xFract="0.73188744"
                           y3="4.19796"
                           yFract="0.49738863"
                           z3="8.4942"
                           zFract="0.38227723"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21446"
                           xFract="0.4993436"
                           y3="2.10496"
                           yFract="0.24940284"
                           z3="4.21512"
                           zFract="0.18969937"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0195"
                           xFract="0.00231043"
                           y3="6.39772"
                           yFract="0.7580237"
                           z3="8.42942"
                           zFract="0.37936184"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.13766"
                           xFract="0.25327725"
                           y3="4.21881"
                           yFract="0.499859"
                           z3="4.22571"
                           zFract="0.19017597"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20304"
                           xFract="0.49799052"
                           y3="0.00846"
                           yFract="0.00100237"
                           z3="6.3417"
                           zFract="0.28540504"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01185"
                           xFract="0.00140403"
                           y3="6.33501"
                           yFract="0.7505936"
                           z3="4.19713"
                           zFract="0.18888974"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33372"
                           xFract="0.75044076"
                           y3="0.02541"
                           yFract="0.00301066"
                           z3="8.43918"
                           zFract="0.37980108"/>
                     <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="0.1068"
                           xFract="0.01265403"
                           y3="2.21193"
                           yFract="0.26207701"
                           z3="6.22649"
                           zFract="0.28022007"/>
                     <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="2.09234"
                           xFract="0.24790758"
                           y3="8.27694"
                           yFract="0.98068009"
                           z3="6.25337"
                           zFract="0.28142979"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43214"
                           xFract="0.99906872"
                           y3="0.02794"
                           yFract="0.00331043"
                           z3="4.21294"
                           zFract="0.18960126"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.36566"
                           xFract="0.99119194"
                           y3="0.06998"
                           yFract="0.00829147"
                           z3="8.43961"
                           zFract="0.37982043"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24952133"
                           y3="2.06673"
                           yFract="0.24487322"
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                           xFract="0.25939573"
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                           yFract="0.2500"
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                           yFract="0.25331517"
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                           zFract="0.28738749"/>
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                     <bond atomRefs2="a35 a71" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                  <atomArray>
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                           x3="8.32484"
                           xFract="0.98635545"
                           y3="4.1923"
                           yFract="0.49671801"
                           z3="9.92338"
                           zFract="0.44659676"/>
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                           x3="8.4347"
                           xFract="0.99937204"
                           y3="2.11466"
                           yFract="0.25055213"
                           z3="4.20932"
                           zFract="0.18943834"/>
                     <atom elementType="Ni"
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                           x3="4.22356"
                           xFract="0.5004218"
                           y3="2.15121"
                           yFract="0.2548827"
                           z3="8.44273"
                           zFract="0.37996085"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2176"
                           xFract="0.49971564"
                           y3="6.33344"
                           yFract="0.75040758"
                           z3="4.23442"
                           zFract="0.19056796"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.43975"
                           xFract="0.99997038"
                           y3="4.21913"
                           yFract="0.49989692"
                           z3="6.22947"
                           zFract="0.28035419"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10729"
                           xFract="0.24967891"
                           y3="8.42948"
                           yFract="0.99875355"
                           z3="4.23987"
                           zFract="0.19081323"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09013"
                           xFract="0.24764573"
                           y3="6.35093"
                           yFract="0.75247986"
                           z3="6.33578"
                           zFract="0.28513861"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33195"
                           xFract="0.75023104"
                           y3="0.00001"
                           yFract="0.00000118"
                           z3="4.23379"
                           zFract="0.1905396"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0257"
                           xFract="0.00304502"
                           y3="0.05444"
                           yFract="0.00645024"
                           z3="6.34949"
                           zFract="0.28575563"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33793"
                           xFract="0.75093957"
                           y3="4.21687"
                           yFract="0.49962915"
                           z3="4.17322"
                           zFract="0.18781368"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12061"
                           xFract="0.25125711"
                           y3="4.20328"
                           yFract="0.49801896"
                           z3="8.39759"
                           zFract="0.37792934"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="4.19122"
                           xFract="0.49659005"
                           y3="6.33281"
                           yFract="0.75033294"
                           z3="8.44436"
                           zFract="0.3800342"/>
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                           id="a22"
                           x3="0.04749"
                           xFract="0.00562678"
                           y3="2.02885"
                           yFract="0.24038507"
                           z3="8.61762"
                           zFract="0.38783168"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="4.28566"
                           xFract="0.50777962"
                           y3="4.22552"
                           yFract="0.50065403"
                           z3="6.38323"
                           zFract="0.28727408"/>
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                           x3="6.33369"
                           xFract="0.7504372"
                           y3="6.30331"
                           yFract="0.74683768"
                           z3="6.3356"
                           zFract="0.28513051"/>
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                           xFract="0.2501718"
                           y3="2.07752"
                           yFract="0.24615166"
                           z3="6.38324"
                           zFract="0.28727453"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12591"
                           xFract="0.25188507"
                           y3="0.00991"
                           yFract="0.00117417"
                           z3="8.65326"
                           zFract="0.38943564"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.36504"
                           xFract="0.75415166"
                           y3="2.14498"
                           yFract="0.25414455"
                           z3="6.35999"
                           zFract="0.28622817"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.18052"
                           xFract="0.7322891"
                           y3="4.19645"
                           yFract="0.49720972"
                           z3="8.49209"
                           zFract="0.38218227"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21476"
                           xFract="0.49937915"
                           y3="2.10515"
                           yFract="0.24942536"
                           z3="4.21567"
                           zFract="0.18972412"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01778"
                           xFract="0.00210664"
                           y3="6.39367"
                           yFract="0.75754384"
                           z3="8.43018"
                           zFract="0.37939604"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25312441"
                           y3="4.21862"
                           yFract="0.49983649"
                           z3="4.22303"
                           zFract="0.19005536"/>
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                           xFract="0.49799526"
                           y3="0.00859"
                           yFract="0.00101777"
                           z3="6.34286"
                           zFract="0.28545725"/>
                     <atom elementType="Zn"
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                           xFract="0.0013045"
                           y3="6.33384"
                           yFract="0.75045498"
                           z3="4.19458"
                           zFract="0.18877498"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="6.33712"
                           xFract="0.7508436"
                           y3="0.02576"
                           yFract="0.00305213"
                           z3="8.43948"
                           zFract="0.37981458"/>
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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="0.10597"
                           xFract="0.01255569"
                           y3="2.22121"
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                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a58" 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.25">
                  <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="8.30312"
                           xFract="0.98378199"
                           y3="4.20455"
                           yFract="0.49816943"
                           z3="10.12127"
                           zFract="0.4555027"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="8.43305"
                           xFract="0.99917654"
                           y3="2.13189"
                           yFract="0.2525936"
                           z3="4.20777"
                           zFract="0.18936859"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23309"
                           xFract="0.50155095"
                           y3="2.17754"
                           yFract="0.25800237"
                           z3="8.44348"
                           zFract="0.3799946"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22615"
                           xFract="0.50072867"
                           y3="6.33164"
                           yFract="0.75019431"
                           z3="4.22937"
                           zFract="0.19034068"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02142"
                           xFract="0.00253791"
                           y3="4.24449"
                           yFract="0.50290166"
                           z3="6.27778"
                           zFract="0.28252835"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10108"
                           xFract="0.24894313"
                           y3="8.43608"
                           yFract="0.99953555"
                           z3="4.23237"
                           zFract="0.1904757"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08874"
                           xFract="0.24748104"
                           y3="6.34814"
                           yFract="0.75214929"
                           z3="6.30764"
                           zFract="0.28387219"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33444"
                           xFract="0.75052607"
                           y3="-0.00064"
                           yFract="-0.00007583"
                           z3="4.22631"
                           zFract="0.19020297"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.01569"
                           xFract="0.001859"
                           y3="0.05864"
                           yFract="0.00694787"
                           z3="6.37211"
                           zFract="0.28677363"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35274"
                           xFract="0.75269431"
                           y3="4.2156"
                           yFract="0.49947867"
                           z3="4.16017"
                           zFract="0.18722637"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09199"
                           xFract="0.24786611"
                           y3="4.19462"
                           yFract="0.49699289"
                           z3="8.45488"
                           zFract="0.38050765"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18835"
                           xFract="0.49625"
                           y3="6.30451"
                           yFract="0.74697986"
                           z3="8.45482"
                           zFract="0.38050495"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05619"
                           xFract="0.00665758"
                           y3="2.04069"
                           yFract="0.24178791"
                           z3="8.7008"
                           zFract="0.39157516"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26749"
                           xFract="0.50562678"
                           y3="4.23216"
                           yFract="0.50144076"
                           z3="6.40791"
                           zFract="0.28838479"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3268"
                           xFract="0.74962085"
                           y3="6.31169"
                           yFract="0.74783057"
                           z3="6.32401"
                           zFract="0.28460891"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11958"
                           xFract="0.25113507"
                           y3="2.07043"
                           yFract="0.24531161"
                           z3="6.37354"
                           zFract="0.28683798"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10531"
                           xFract="0.24944431"
                           y3="0.00156"
                           yFract="0.00018483"
                           z3="8.65598"
                           zFract="0.38955806"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.36514"
                           xFract="0.75416351"
                           y3="2.13206"
                           yFract="0.25261374"
                           z3="6.35314"
                           zFract="0.28591989"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.21106"
                           xFract="0.73590758"
                           y3="4.18288"
                           yFract="0.4956019"
                           z3="8.47319"
                           zFract="0.38133168"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21749"
                           xFract="0.49970261"
                           y3="2.10689"
                           yFract="0.24963152"
                           z3="4.22057"
                           zFract="0.18994464"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00226"
                           xFract="0.00026777"
                           y3="6.35722"
                           yFract="0.75322512"
                           z3="8.43705"
                           zFract="0.37970522"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12477"
                           xFract="0.25175"
                           y3="4.21691"
                           yFract="0.49963389"
                           z3="4.19898"
                           zFract="0.188973"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20348"
                           xFract="0.49804265"
                           y3="0.00976"
                           yFract="0.0011564"
                           z3="6.35324"
                           zFract="0.28592439"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00345"
                           xFract="0.00040877"
                           y3="6.32332"
                           yFract="0.74920853"
                           z3="4.17159"
                           zFract="0.18774032"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.36768"
                           xFract="0.75446445"
                           y3="0.02892"
                           yFract="0.00342654"
                           z3="8.44223"
                           zFract="0.37993834"/>
                     <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="0.09849"
                           xFract="0.01166943"
                           y3="2.30474"
                           yFract="0.27307346"
                           z3="6.21052"
                           zFract="0.27950135"/>
                     <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="2.08523"
                           xFract="0.24706517"
                           y3="8.28148"
                           yFract="0.98121801"
                           z3="6.23901"
                           zFract="0.28078353"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43342"
                           xFract="0.99922038"
                           y3="0.03295"
                           yFract="0.00390403"
                           z3="4.2196"
                           zFract="0.18990099"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.35239"
                           xFract="0.98961967"
                           y3="0.07737"
                           yFract="0.00916706"
                           z3="8.38589"
                           zFract="0.37740279"/>
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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="0.2509064"
                           y3="2.06979"
                           yFract="0.24523578"
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                           zFract="0.19393474"/>
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                           xFract="0.26063152"
                           y3="2.02465"
                           yFract="0.23988744"
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                           zFract="0.37864446"/>
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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="0.49124171"
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                           yFract="0.25456991"
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           yFract="0.24885782"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.01696564"
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                           yFract="0.73774408"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="1.88091"
                           xFract="0.22285664"
                           y3="4.36743"
                           yFract="0.51746801"
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                           xFract="0.0000"
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                           xFract="0.2500"
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                     <bond atomRefs2="a35 a71" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <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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                           x3="8.3144"
                           xFract="0.98511848"
                           y3="4.19819"
                           yFract="0.49741588"
                           z3="10.01846"
                           zFract="0.45087579"/>
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                           xFract="0.99927844"
                           y3="2.12294"
                           yFract="0.25153318"
                           z3="4.20858"
                           zFract="0.18940504"/>
                     <atom elementType="Ni"
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                           xFract="0.50096445"
                           y3="2.16386"
                           yFract="0.25638152"
                           z3="8.44309"
                           zFract="0.37997705"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22171"
                           xFract="0.50020261"
                           y3="6.33257"
                           yFract="0.7503045"
                           z3="4.2320"
                           zFract="0.19045905"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01016"
                           xFract="0.00120379"
                           y3="4.23132"
                           yFract="0.50134123"
                           z3="6.25268"
                           zFract="0.28139874"/>
                     <atom elementType="Ni"
                           id="a8"
                           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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10431"
                           xFract="0.24932583"
                           y3="8.43265"
                           yFract="0.99912915"
                           z3="4.23627"
                           zFract="0.19065122"/>
                     <atom elementType="Ni"
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                           x3="2.08946"
                           xFract="0.24756635"
                           y3="6.34959"
                           yFract="0.75232109"
                           z3="6.32226"
                           zFract="0.28453015"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33315"
                           xFract="0.75037322"
                           y3="-0.0003"
                           yFract="-0.00003555"
                           z3="4.2302"
                           zFract="0.19037804"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02089"
                           xFract="0.00247512"
                           y3="0.05646"
                           yFract="0.00668957"
                           z3="6.36036"
                           zFract="0.28624482"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34505"
                           xFract="0.75178318"
                           y3="4.21626"
                           yFract="0.49955687"
                           z3="4.16695"
                           zFract="0.1875315"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10686"
                           xFract="0.24962796"
                           y3="4.19912"
                           yFract="0.49752607"
                           z3="8.42512"
                           zFract="0.37916832"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.18984"
                           xFract="0.49642654"
                           y3="6.31921"
                           yFract="0.74872156"
                           z3="8.44938"
                           zFract="0.38026013"/>
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                           x3="0.05167"
                           xFract="0.00612204"
                           y3="2.03454"
                           yFract="0.24105924"
                           z3="8.65759"
                           zFract="0.38963051"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
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                           xFract="0.50674526"
                           y3="4.22871"
                           yFract="0.50103199"
                           z3="6.39509"
                           zFract="0.28780783"/>
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                           xFract="0.75004502"
                           y3="6.30734"
                           yFract="0.74731517"
                           z3="6.33003"
                           zFract="0.28487984"/>
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                           xFract="0.25063389"
                           y3="2.07411"
                           yFract="0.24574763"
                           z3="6.37858"
                           zFract="0.28706481"/>
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                           x3="2.11601"
                           xFract="0.25071209"
                           y3="0.0059"
                           yFract="0.00069905"
                           z3="8.65457"
                           zFract="0.3894946"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="6.36509"
                           xFract="0.75415758"
                           y3="2.13877"
                           yFract="0.25340877"
                           z3="6.3567"
                           zFract="0.28608011"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.1952"
                           xFract="0.73402844"
                           y3="4.18993"
                           yFract="0.4964372"
                           z3="8.48301"
                           zFract="0.38177363"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.21607"
                           xFract="0.49953436"
                           y3="2.10598"
                           yFract="0.2495237"
                           z3="4.21803"
                           zFract="0.18983033"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00122275"
                           y3="6.37616"
                           yFract="0.75546919"
                           z3="8.43348"
                           zFract="0.37954455"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.1308"
                           xFract="0.25246445"
                           y3="4.2178"
                           yFract="0.49973934"
                           z3="4.21148"
                           zFract="0.18953555"/>
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                           xFract="0.49801777"
                           y3="0.00915"
                           yFract="0.00108412"
                           z3="6.34785"
                           zFract="0.28568182"/>
                     <atom elementType="Zn"
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                           xFract="0.00087441"
                           y3="6.32878"
                           yFract="0.74985545"
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                     <bond atomRefs2="a19 a62" order="S"/>
                     <bond atomRefs2="a19 a66" order="S"/>
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                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.30999"
                           xFract="0.98459597"
                           y3="4.19866"
                           yFract="0.49747156"
                           z3="10.06068"
                           zFract="0.45277588"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="8.43403"
                           xFract="0.99929265"
                           y3="2.11914"
                           yFract="0.25108294"
                           z3="4.21025"
                           zFract="0.1894802"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22968"
                           xFract="0.50114692"
                           y3="2.1541"
                           yFract="0.25522512"
                           z3="8.44271"
                           zFract="0.37995995"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22182"
                           xFract="0.50021564"
                           y3="6.33072"
                           yFract="0.75008531"
                           z3="4.23102"
                           zFract="0.19041494"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01122"
                           xFract="0.00132938"
                           y3="4.23767"
                           yFract="0.5020936"
                           z3="6.27015"
                           zFract="0.28218497"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10189"
                           xFract="0.2490391"
                           y3="8.43323"
                           yFract="0.99919787"
                           z3="4.23464"
                           zFract="0.19057786"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09235"
                           xFract="0.24790877"
                           y3="6.34213"
                           yFract="0.7514372"
                           z3="6.33121"
                           zFract="0.28493294"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33458"
                           xFract="0.75054265"
                           y3="0.00156"
                           yFract="0.00018483"
                           z3="4.22752"
                           zFract="0.19025743"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02291"
                           xFract="0.00271445"
                           y3="0.05992"
                           yFract="0.00709953"
                           z3="6.35184"
                           zFract="0.28586139"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34192"
                           xFract="0.75141232"
                           y3="4.21381"
                           yFract="0.49926659"
                           z3="4.17505"
                           zFract="0.18789604"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09818"
                           xFract="0.24859953"
                           y3="4.19481"
                           yFract="0.4970154"
                           z3="8.4333"
                           zFract="0.37953645"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1916"
                           xFract="0.49663507"
                           y3="6.32313"
                           yFract="0.74918602"
                           z3="8.44354"
                           zFract="0.3799973"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0499"
                           xFract="0.00591232"
                           y3="2.03729"
                           yFract="0.24138507"
                           z3="8.66881"
                           zFract="0.39013546"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.27395"
                           xFract="0.50639218"
                           y3="4.22821"
                           yFract="0.50097275"
                           z3="6.39181"
                           zFract="0.28766022"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32922"
                           xFract="0.74990758"
                           y3="6.30328"
                           yFract="0.74683412"
                           z3="6.32647"
                           zFract="0.28471962"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11487"
                           xFract="0.25057701"
                           y3="2.07646"
                           yFract="0.24602607"
                           z3="6.38024"
                           zFract="0.28713951"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11721"
                           xFract="0.25085427"
                           y3="0.00833"
                           yFract="0.00098697"
                           z3="8.65136"
                           zFract="0.38935014"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.36278"
                           xFract="0.75388389"
                           y3="2.14123"
                           yFract="0.25370024"
                           z3="6.35637"
                           zFract="0.28606526"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.19777"
                           xFract="0.73433294"
                           y3="4.19063"
                           yFract="0.49652014"
                           z3="8.48221"
                           zFract="0.38173762"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21775"
                           xFract="0.49973341"
                           y3="2.10915"
                           yFract="0.24989929"
                           z3="4.21826"
                           zFract="0.18984068"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00496"
                           xFract="0.00058768"
                           y3="6.37527"
                           yFract="0.75536374"
                           z3="8.4374"
                           zFract="0.37972097"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.13375"
                           xFract="0.25281398"
                           y3="4.21656"
                           yFract="0.49959242"
                           z3="4.21755"
                           zFract="0.18980873"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20339"
                           xFract="0.49803199"
                           y3="0.00974"
                           yFract="0.00115403"
                           z3="6.35609"
                           zFract="0.28605266"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00688"
                           xFract="0.00081517"
                           y3="6.33199"
                           yFract="0.75023578"
                           z3="4.18677"
                           zFract="0.18842349"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33743"
                           xFract="0.75088033"
                           y3="0.02963"
                           yFract="0.00351066"
                           z3="8.44149"
                           zFract="0.37990504"/>
                     <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="0.1007"
                           xFract="0.01193128"
                           y3="2.27607"
                           yFract="0.26967654"
                           z3="6.22036"
                           zFract="0.27994419"/>
                     <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="2.08549"
                           xFract="0.24709597"
                           y3="8.2781"
                           yFract="0.98081754"
                           z3="6.24146"
                           zFract="0.28089379"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43271"
                           xFract="0.99913626"
                           y3="0.02856"
                           yFract="0.00338389"
                           z3="4.22445"
                           zFract="0.19011926"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.36148"
                           xFract="0.99069668"
                           y3="0.06919"
                           yFract="0.00819787"
                           z3="8.41339"
                           zFract="0.37864041"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25011137"
                           y3="2.07281"
                           yFract="0.2455936"
                           z3="4.30613"
                           zFract="0.19379523"/>
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                           xFract="0.25980095"
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                           yFract="0.24147393"
                           z3="8.42402"
                           zFract="0.37911881"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49068957"
                           y3="2.14785"
                           yFract="0.2544846"
                           z3="6.38516"
                           zFract="0.28736094"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75355095"
                           y3="8.37112"
                           yFract="0.99183886"
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                           zFract="0.28327138"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50195972"
                           y3="8.43171"
                           yFract="0.99901777"
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                           zFract="0.18893609"/>
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                           xFract="0.50986493"
                           y3="0.02568"
                           yFract="0.00304265"
                           z3="8.53345"
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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="6.33492"
                           xFract="0.75058294"
                           y3="2.10322"
                           yFract="0.24919668"
                           z3="4.32331"
                           zFract="0.19456841"/>
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                           x3="6.28944"
                           xFract="0.74519431"
                           y3="2.19805"
                           yFract="0.26043246"
                           z3="8.37947"
                           zFract="0.37711386"/>
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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="0.1402"
                           xFract="0.01661137"
                           y3="6.25005"
                           yFract="0.74052725"
                           z3="6.33911"
                           zFract="0.28528848"/>
                     <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="1.9041"
                           xFract="0.22560427"
                           y3="4.37746"
                           yFract="0.5186564"
                           z3="6.39929"
                           zFract="0.28799685"/>
                     <atom elementType="O"
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                           x3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.29">
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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="0.98481754"
                           y3="4.19711"
                           yFract="0.49728791"
                           z3="10.06449"
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                           y3="2.11804"
                           yFract="0.25095261"
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                           xFract="0.50118483"
                           y3="2.15088"
                           yFract="0.2548436"
                           z3="8.44252"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.50020024"
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                           yFract="0.75003436"
                           z3="4.23078"
                           zFract="0.19040414"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.00135545"
                           y3="4.23946"
                           yFract="0.50230569"
                           z3="6.27532"
                           zFract="0.28241764"/>
                     <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"/>
                     <atom elementType="Ni"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24896919"
                           y3="8.43322"
                           yFract="0.99919668"
                           z3="4.2342"
                           zFract="0.19055806"/>
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                           xFract="0.24795735"
                           y3="6.33987"
                           yFract="0.75116943"
                           z3="6.33446"
                           zFract="0.28507921"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33491"
                           xFract="0.75058175"
                           y3="0.00215"
                           yFract="0.00025474"
                           z3="4.22677"
                           zFract="0.19022367"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.00280213"
                           y3="0.06109"
                           yFract="0.00723815"
                           z3="6.34904"
                           zFract="0.28573537"/>
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                           x3="6.34099"
                           xFract="0.75130213"
                           y3="4.21307"
                           yFract="0.49917891"
                           z3="4.17782"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.0966"
                           xFract="0.24841232"
                           y3="4.19348"
                           yFract="0.49685782"
                           z3="8.43531"
                           zFract="0.37962691"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="6.32458"
                           yFract="0.74935782"
                           z3="8.44146"
                           zFract="0.37990369"/>
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                           xFract="0.00581872"
                           y3="2.03769"
                           yFract="0.24143246"
                           z3="8.67171"
                           zFract="0.39026598"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.22791"
                           yFract="0.5009372"
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                           y3="6.30191"
                           yFract="0.7466718"
                           z3="6.32537"
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                           z3="6.38093"
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                           y3="0.00922"
                           yFract="0.00109242"
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                           zFract="0.38929613"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.36209"
                           xFract="0.75380213"
                           y3="2.14226"
                           yFract="0.25382227"
                           z3="6.35633"
                           zFract="0.28606346"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73439336"
                           y3="4.19106"
                           yFract="0.49657109"
                           z3="8.48223"
                           zFract="0.38173852"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49979147"
                           y3="2.11006"
                           yFract="0.25000711"
                           z3="4.21825"
                           zFract="0.18984023"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00039218"
                           y3="6.37558"
                           yFract="0.75540047"
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                           zFract="0.37977633"/>
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                     <bond atomRefs2="a23 a64" order="S"/>
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                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
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                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a33 a50" order="S"/>
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                     <bond atomRefs2="a34 a44" order="S"/>
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                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.32876"
                           xFract="0.98681991"
                           y3="4.1831"
                           yFract="0.49562796"
                           z3="10.09886"
                           zFract="0.45449415"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="8.43516"
                           xFract="0.99942654"
                           y3="2.10808"
                           yFract="0.24977251"
                           z3="4.21714"
                           zFract="0.18979028"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23289"
                           xFract="0.50152725"
                           y3="2.12191"
                           yFract="0.25141114"
                           z3="8.44084"
                           zFract="0.37987579"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22053"
                           xFract="0.5000628"
                           y3="6.32635"
                           yFract="0.74956754"
                           z3="4.22865"
                           zFract="0.19030828"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01347"
                           xFract="0.00159597"
                           y3="4.25555"
                           yFract="0.50421209"
                           z3="6.32188"
                           zFract="0.28451305"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.0960"
                           xFract="0.24834123"
                           y3="8.43309"
                           yFract="0.99918128"
                           z3="4.2303"
                           zFract="0.19038254"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09645"
                           xFract="0.24839455"
                           y3="6.31956"
                           yFract="0.74876303"
                           z3="6.36369"
                           zFract="0.28639469"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3379"
                           xFract="0.75093602"
                           y3="0.0075"
                           yFract="0.00088863"
                           z3="4.22006"
                           zFract="0.18992169"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.03027"
                           xFract="0.00358649"
                           y3="0.07158"
                           yFract="0.00848104"
                           z3="6.32388"
                           zFract="0.28460306"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33255"
                           xFract="0.75030213"
                           y3="4.20634"
                           yFract="0.49838152"
                           z3="4.20274"
                           zFract="0.18914221"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08238"
                           xFract="0.24672749"
                           y3="4.18155"
                           yFract="0.49544431"
                           z3="8.45334"
                           zFract="0.38043834"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19768"
                           xFract="0.49735545"
                           y3="6.33762"
                           yFract="0.75090284"
                           z3="8.42268"
                           zFract="0.37905851"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04203"
                           xFract="0.00497986"
                           y3="2.04126"
                           yFract="0.24185545"
                           z3="8.69773"
                           zFract="0.39143699"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26518"
                           xFract="0.50535308"
                           y3="4.22526"
                           yFract="0.50062322"
                           z3="6.37988"
                           zFract="0.28712331"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32645"
                           xFract="0.74957938"
                           y3="6.28951"
                           yFract="0.74520261"
                           z3="6.31547"
                           zFract="0.28422457"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11189"
                           xFract="0.25022393"
                           y3="2.08608"
                           yFract="0.24716588"
                           z3="6.38712"
                           zFract="0.28744914"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12141"
                           xFract="0.2513519"
                           y3="0.01717"
                           yFract="0.00203436"
                           z3="8.63932"
                           zFract="0.38880828"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35585"
                           xFract="0.7530628"
                           y3="2.15153"
                           yFract="0.25492062"
                           z3="6.35594"
                           zFract="0.2860459"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.20284"
                           xFract="0.73493365"
                           y3="4.19489"
                           yFract="0.49702488"
                           z3="8.48242"
                           zFract="0.38174707"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22262"
                           xFract="0.50031043"
                           y3="2.11828"
                           yFract="0.25098104"
                           z3="4.21808"
                           zFract="0.18983258"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01156"
                           xFract="-0.00136967"
                           y3="6.37834"
                           yFract="0.75572749"
                           z3="8.4497"
                           zFract="0.38027453"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.14252"
                           xFract="0.25385308"
                           y3="4.21308"
                           yFract="0.49918009"
                           z3="4.24165"
                           zFract="0.19089334"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20301"
                           xFract="0.49798697"
                           y3="0.01159"
                           yFract="0.00137322"
                           z3="6.38021"
                           zFract="0.28713816"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00701"
                           xFract="0.00083057"
                           y3="6.34194"
                           yFract="0.75141469"
                           z3="4.20078"
                           zFract="0.18905401"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29395"
                           xFract="0.74572867"
                           y3="0.03745"
                           yFract="0.0044372"
                           z3="8.44241"
                           zFract="0.37994644"/>
                     <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="0.09516"
                           xFract="0.01127488"
                           y3="2.31732"
                           yFract="0.27456398"
                           z3="6.23101"
                           zFract="0.28042349"/>
                     <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="2.07769"
                           xFract="0.2461718"
                           y3="8.27168"
                           yFract="0.98005687"
                           z3="6.22946"
                           zFract="0.28035374"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.4318"
                           xFract="0.99902844"
                           y3="0.02206"
                           yFract="0.00261374"
                           z3="4.25016"
                           zFract="0.19127633"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.99148697"
                           y3="0.05396"
                           yFract="0.00639336"
                           z3="8.42651"
                           zFract="0.37923087"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24946445"
                           y3="2.08666"
                           yFract="0.2472346"
                           z3="4.30893"
                           zFract="0.19392124"/>
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                           xFract="0.2589609"
                           y3="2.04224"
                           yFract="0.24197156"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49205569"
                           y3="2.16101"
                           yFract="0.25604384"
                           z3="6.37356"
                           zFract="0.28683888"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75493365"
                           y3="8.37665"
                           yFract="0.99249408"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50164336"
                           y3="8.42967"
                           yFract="0.99877607"
                           z3="4.20125"
                           zFract="0.18907516"/>
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                           xFract="0.51306398"
                           y3="0.01405"
                           yFract="0.00166469"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75169905"
                           y3="2.10722"
                           yFract="0.24967062"
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                           zFract="0.19402835"/>
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                           x3="6.28037"
                           xFract="0.74411967"
                           y3="2.20794"
                           yFract="0.26160427"
                           z3="8.38315"
                           zFract="0.37727948"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.32">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.18876"
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                           z3="10.08496"
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                           z3="0.0000"
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                           xFract="0.0000"
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                           y3="6.32778"
                           yFract="0.74973697"
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                           zFract="0.28586274"/>
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                           y3="0.00533"
                           yFract="0.00063152"
                           z3="4.22278"
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                           xFract="0.7500"
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                           yFract="0.49870379"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           yFract="0.75027725"
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                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.14778"
                           yFract="0.2544763"
                           z3="6.3561"
                           zFract="0.28605311"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           y3="4.19334"
                           yFract="0.49684123"
                           z3="8.48235"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
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                     <bond atomRefs2="a38 a58" order="S"/>
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                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
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                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
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                     <bond atomRefs2="a41 a61" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="8.32982"
                           xFract="0.9869455"
                           y3="4.18464"
                           yFract="0.49581043"
                           z3="10.08164"
                           zFract="0.45371917"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="8.43591"
                           xFract="0.9995154"
                           y3="2.11741"
                           yFract="0.25087796"
                           z3="4.21701"
                           zFract="0.18978443"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23069"
                           xFract="0.50126659"
                           y3="2.13626"
                           yFract="0.25311137"
                           z3="8.44064"
                           zFract="0.37986679"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21909"
                           xFract="0.49989218"
                           y3="6.33018"
                           yFract="0.75002133"
                           z3="4.2308"
                           zFract="0.19040504"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01415"
                           xFract="0.00167654"
                           y3="4.24739"
                           yFract="0.50324526"
                           z3="6.30188"
                           zFract="0.28361296"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1006"
                           xFract="0.24888626"
                           y3="8.43065"
                           yFract="0.99889218"
                           z3="4.23269"
                           zFract="0.1904901"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08694"
                           xFract="0.24726777"
                           y3="6.33092"
                           yFract="0.750109"
                           z3="6.35346"
                           zFract="0.28593429"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33478"
                           xFract="0.75056635"
                           y3="0.00494"
                           yFract="0.00058531"
                           z3="4.22405"
                           zFract="0.19010126"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02708"
                           xFract="0.00320853"
                           y3="0.06909"
                           yFract="0.00818602"
                           z3="6.3385"
                           zFract="0.28526103"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33965"
                           xFract="0.75114336"
                           y3="4.20997"
                           yFract="0.49881161"
                           z3="4.19229"
                           zFract="0.18867192"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09814"
                           xFract="0.24859479"
                           y3="4.18594"
                           yFract="0.49596445"
                           z3="8.44653"
                           zFract="0.38013186"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19583"
                           xFract="0.49713626"
                           y3="6.33099"
                           yFract="0.7501173"
                           z3="8.42903"
                           zFract="0.37934428"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04189"
                           xFract="0.00496327"
                           y3="2.03633"
                           yFract="0.24127133"
                           z3="8.68847"
                           zFract="0.39102025"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26718"
                           xFract="0.50559005"
                           y3="4.22512"
                           yFract="0.50060664"
                           z3="6.38628"
                           zFract="0.28741134"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32792"
                           xFract="0.74975355"
                           y3="6.2954"
                           yFract="0.74590047"
                           z3="6.31874"
                           zFract="0.28437174"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11186"
                           xFract="0.25022038"
                           y3="2.08498"
                           yFract="0.24703555"
                           z3="6.38568"
                           zFract="0.28738434"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11678"
                           xFract="0.25080332"
                           y3="0.01437"
                           yFract="0.00170261"
                           z3="8.64128"
                           zFract="0.38889649"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35935"
                           xFract="0.75347749"
                           y3="2.14971"
                           yFract="0.25470498"
                           z3="6.35642"
                           zFract="0.28606751"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.20025"
                           xFract="0.73462678"
                           y3="4.1944"
                           yFract="0.49696682"
                           z3="8.48505"
                           zFract="0.38186544"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22007"
                           xFract="0.50000829"
                           y3="2.11316"
                           yFract="0.25037441"
                           z3="4.21699"
                           zFract="0.18978353"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00629"
                           xFract="-0.00074526"
                           y3="6.38175"
                           yFract="0.75613152"
                           z3="8.44679"
                           zFract="0.38014356"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.13586"
                           xFract="0.25306398"
                           y3="4.21506"
                           yFract="0.49941469"
                           z3="4.2369"
                           zFract="0.19067957"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20171"
                           xFract="0.49783294"
                           y3="0.0109"
                           yFract="0.00129147"
                           z3="6.3680"
                           zFract="0.28658866"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00874"
                           xFract="0.00103555"
                           y3="6.33563"
                           yFract="0.75066706"
                           z3="4.19767"
                           zFract="0.18891404"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3216"
                           xFract="0.74900474"
                           y3="0.03575"
                           yFract="0.00423578"
                           z3="8.44003"
                           zFract="0.37983933"/>
                     <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="0.09576"
                           xFract="0.01134597"
                           y3="2.30387"
                           yFract="0.27297038"
                           z3="6.23105"
                           zFract="0.28042529"/>
                     <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="2.08301"
                           xFract="0.24680213"
                           y3="8.27035"
                           yFract="0.97989929"
                           z3="6.23516"
                           zFract="0.28061026"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.43155"
                           xFract="0.99899882"
                           y3="0.02542"
                           yFract="0.00301185"
                           z3="4.24121"
                           zFract="0.19087354"/>
                     <atom elementType="O"
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                           xFract="0.99047393"
                           y3="0.05933"
                           yFract="0.00702962"
                           z3="8.42355"
                           zFract="0.37909766"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24956161"
                           y3="2.08131"
                           yFract="0.24660071"
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                           zFract="0.19391269"/>
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                           xFract="0.25926896"
                           y3="2.04292"
                           yFract="0.24205213"
                           z3="8.42937"
                           zFract="0.37935959"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.14933"
                           xFract="0.49162678"
                           y3="2.15669"
                           yFract="0.25553199"
                           z3="6.37722"
                           zFract="0.2870036"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75451066"
                           y3="8.3750"
                           yFract="0.99229858"
                           z3="6.29408"
                           zFract="0.28326193"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50171919"
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                           yFract="0.99889218"
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                           xFract="0.51125711"
                           y3="0.01323"
                           yFract="0.00156754"
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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="6.34198"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a54" 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.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="8.33553"
                           xFract="0.98762204"
                           y3="4.18126"
                           yFract="0.49540995"
                           z3="10.09709"
                           zFract="0.45441449"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="8.43764"
                           xFract="0.99972038"
                           y3="2.12418"
                           yFract="0.25168009"
                           z3="4.22046"
                           zFract="0.18993969"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22939"
                           xFract="0.50111256"
                           y3="2.13887"
                           yFract="0.25342062"
                           z3="8.4394"
                           zFract="0.37981098"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21642"
                           xFract="0.49957583"
                           y3="6.33268"
                           yFract="0.75031754"
                           z3="4.23263"
                           zFract="0.1904874"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01613"
                           xFract="0.00191114"
                           y3="4.24554"
                           yFract="0.50302607"
                           z3="6.30143"
                           zFract="0.28359271"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10349"
                           xFract="0.24922867"
                           y3="8.42739"
                           yFract="0.99850592"
                           z3="4.23393"
                           zFract="0.1905459"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07881"
                           xFract="0.2463045"
                           y3="6.33373"
                           yFract="0.75044194"
                           z3="6.35642"
                           zFract="0.28606751"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33262"
                           xFract="0.75031043"
                           y3="0.00446"
                           yFract="0.00052844"
                           z3="4.22592"
                           zFract="0.19018542"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02656"
                           xFract="0.00314692"
                           y3="0.07196"
                           yFract="0.00852607"
                           z3="6.34398"
                           zFract="0.28550765"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34426"
                           xFract="0.75168957"
                           y3="4.21127"
                           yFract="0.49896564"
                           z3="4.19211"
                           zFract="0.18866382"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10991"
                           xFract="0.24998934"
                           y3="4.1852"
                           yFract="0.49587678"
                           z3="8.44848"
                           zFract="0.38021962"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19654"
                           xFract="0.49722038"
                           y3="6.32979"
                           yFract="0.74997512"
                           z3="8.42705"
                           zFract="0.37925518"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0376"
                           xFract="0.00445498"
                           y3="2.03286"
                           yFract="0.24086019"
                           z3="8.69105"
                           zFract="0.39113636"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26546"
                           xFract="0.50538626"
                           y3="4.22356"
                           yFract="0.5004218"
                           z3="6.38882"
                           zFract="0.28752565"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32844"
                           xFract="0.74981517"
                           y3="6.29654"
                           yFract="0.74603555"
                           z3="6.31777"
                           zFract="0.28432808"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11047"
                           xFract="0.25005569"
                           y3="2.08846"
                           yFract="0.24744787"
                           z3="6.38746"
                           zFract="0.28746445"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11293"
                           xFract="0.25034716"
                           y3="0.01504"
                           yFract="0.00178199"
                           z3="8.63777"
                           zFract="0.38873852"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.36052"
                           xFract="0.75361611"
                           y3="2.15255"
                           yFract="0.25504147"
                           z3="6.35693"
                           zFract="0.28609046"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.19967"
                           xFract="0.73455806"
                           y3="4.19581"
                           yFract="0.49713389"
                           z3="8.48947"
                           zFract="0.38206436"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21897"
                           xFract="0.49987796"
                           y3="2.11117"
                           yFract="0.25013863"
                           z3="4.21535"
                           zFract="0.18970972"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00725"
                           xFract="-0.000859"
                           y3="6.38732"
                           yFract="0.75679147"
                           z3="8.4498"
                           zFract="0.38027903"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1315"
                           xFract="0.25254739"
                           y3="4.21601"
                           yFract="0.49952725"
                           z3="4.24293"
                           zFract="0.19095095"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.1999"
                           xFract="0.49761848"
                           y3="0.01075"
                           yFract="0.0012737"
                           z3="6.36403"
                           zFract="0.28640999"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01103"
                           xFract="0.00130687"
                           y3="6.33231"
                           yFract="0.7502737"
                           z3="4.2005"
                           zFract="0.1890414"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33465"
                           xFract="0.75055095"
                           y3="0.03743"
                           yFract="0.00443483"
                           z3="8.43717"
                           zFract="0.37971062"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.09369"
                           xFract="0.01110071"
                           y3="2.30592"
                           yFract="0.27321327"
                           z3="6.23701"
                           zFract="0.28069352"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.08548"
                           xFract="0.24709479"
                           y3="8.26578"
                           yFract="0.97935782"
                           z3="6.23727"
                           zFract="0.28070522"/>
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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="0.99893128"
                           y3="0.0268"
                           yFract="0.00317536"
                           z3="4.24214"
                           zFract="0.19091539"/>
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                           xFract="0.98957346"
                           y3="0.05864"
                           yFract="0.00694787"
                           z3="8.42634"
                           zFract="0.37922322"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.249359"
                           y3="2.08085"
                           yFract="0.24654621"
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                           zFract="0.19397795"/>
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                           xFract="0.25923578"
                           y3="2.04624"
                           yFract="0.2424455"
                           z3="8.43259"
                           zFract="0.3795045"/>
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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="0.49172393"
                           y3="2.1573"
                           yFract="0.25560427"
                           z3="6.37635"
                           zFract="0.28696445"/>
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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="0.75463863"
                           y3="8.37568"
                           yFract="0.99237915"
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                           zFract="0.28325743"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50167417"
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                           yFract="0.99895261"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
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                     <bond atomRefs2="a40 a79" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="8.35039"
                           xFract="0.9893827"
                           y3="4.17366"
                           yFract="0.49450948"
                           z3="10.11337"
                           zFract="0.45514716"/>
                     <atom elementType="Ni"
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                           x3="8.43932"
                           xFract="0.99991943"
                           y3="2.12673"
                           yFract="0.25198223"
                           z3="4.22477"
                           zFract="0.19013366"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22914"
                           xFract="0.50108294"
                           y3="2.13439"
                           yFract="0.25288981"
                           z3="8.43813"
                           zFract="0.37975383"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21436"
                           xFract="0.49933175"
                           y3="6.33063"
                           yFract="0.75007464"
                           z3="4.23565"
                           zFract="0.19062331"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01715"
                           xFract="0.00203199"
                           y3="4.24669"
                           yFract="0.50316232"
                           z3="6.30952"
                           zFract="0.2839568"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10246"
                           xFract="0.24910664"
                           y3="8.42588"
                           yFract="0.99832701"
                           z3="4.23614"
                           zFract="0.19064536"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.0896"
                           xFract="0.24758294"
                           y3="6.32622"
                           yFract="0.74955213"
                           z3="6.36489"
                           zFract="0.28644869"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33421"
                           xFract="0.75049882"
                           y3="0.00468"
                           yFract="0.0005545"
                           z3="4.2279"
                           zFract="0.19027453"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02743"
                           xFract="0.00325"
                           y3="0.07755"
                           yFract="0.00918839"
                           z3="6.34452"
                           zFract="0.28553195"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34496"
                           xFract="0.75177251"
                           y3="4.21259"
                           yFract="0.49912204"
                           z3="4.19402"
                           zFract="0.18874977"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11217"
                           xFract="0.25025711"
                           y3="4.18422"
                           yFract="0.49576066"
                           z3="8.45715"
                           zFract="0.38060981"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19858"
                           xFract="0.49746209"
                           y3="6.33286"
                           yFract="0.75033886"
                           z3="8.42344"
                           zFract="0.37909271"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0328"
                           xFract="0.00388626"
                           y3="2.03627"
                           yFract="0.24126422"
                           z3="8.69779"
                           zFract="0.39143969"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26355"
                           xFract="0.50515995"
                           y3="4.22271"
                           yFract="0.50032109"
                           z3="6.38935"
                           zFract="0.2875495"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32829"
                           xFract="0.74979739"
                           y3="6.2969"
                           yFract="0.7460782"
                           z3="6.31719"
                           zFract="0.28430198"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.0925"
                           yFract="0.24792654"
                           z3="6.3914"
                           zFract="0.28764176"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11234"
                           xFract="0.25027725"
                           y3="0.01617"
                           yFract="0.00191588"
                           z3="8.6333"
                           zFract="0.38853735"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3601"
                           xFract="0.75356635"
                           y3="2.15656"
                           yFract="0.25551659"
                           z3="6.35749"
                           zFract="0.28611566"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.20183"
                           xFract="0.73481398"
                           y3="4.19678"
                           yFract="0.49724882"
                           z3="8.49832"
                           zFract="0.38246265"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21781"
                           xFract="0.49974052"
                           y3="2.11295"
                           yFract="0.25034953"
                           z3="4.21333"
                           zFract="0.18961881"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00761"
                           xFract="-0.00090166"
                           y3="6.38772"
                           yFract="0.75683886"
                           z3="8.45789"
                           zFract="0.38064311"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1306"
                           xFract="0.25244076"
                           y3="4.21677"
                           yFract="0.4996173"
                           z3="4.25133"
                           zFract="0.19132898"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19936"
                           xFract="0.4975545"
                           y3="0.00994"
                           yFract="0.00117773"
                           z3="6.36528"
                           zFract="0.28646625"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01202"
                           xFract="0.00142417"
                           y3="6.33219"
                           yFract="0.75025948"
                           z3="4.20374"
                           zFract="0.18918722"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32509"
                           xFract="0.74941825"
                           y3="0.03962"
                           yFract="0.00469431"
                           z3="8.43404"
                           zFract="0.37956976"/>
                     <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="0.09084"
                           xFract="0.01076303"
                           y3="2.30724"
                           yFract="0.27336967"
                           z3="6.24627"
                           zFract="0.28111026"/>
                     <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="2.08174"
                           xFract="0.24665166"
                           y3="8.26515"
                           yFract="0.97928318"
                           z3="6.24148"
                           zFract="0.28089469"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43205"
                           xFract="0.99905806"
                           y3="0.02805"
                           yFract="0.00332346"
                           z3="4.24547"
                           zFract="0.19106526"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.35129"
                           xFract="0.98948934"
                           y3="0.05613"
                           yFract="0.00665047"
                           z3="8.43148"
                           zFract="0.37945455"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10214"
                           xFract="0.24906872"
                           y3="2.08035"
                           yFract="0.24648697"
                           z3="4.31382"
                           zFract="0.19414131"/>
                     <atom elementType="O"
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                           x3="2.18651"
                           xFract="0.25906517"
                           y3="2.04994"
                           yFract="0.24288389"
                           z3="8.43762"
                           zFract="0.37973087"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.1512"
                           xFract="0.49184834"
                           y3="2.15723"
                           yFract="0.25559597"
                           z3="6.37512"
                           zFract="0.28690909"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.3571"
                           xFract="0.99017773"
                           y3="4.17023"
                           yFract="0.49410308"
                           z3="10.12073"
                           zFract="0.4554784"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00007"
                           xFract="0.00000829"
                           y3="2.12788"
                           yFract="0.25211848"
                           z3="4.22672"
                           zFract="0.19022142"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22903"
                           xFract="0.50106991"
                           y3="2.13236"
                           yFract="0.25264929"
                           z3="8.43756"
                           zFract="0.37972817"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21344"
                           xFract="0.49922275"
                           y3="6.3297"
                           yFract="0.74996445"
                           z3="4.23701"
                           zFract="0.19068452"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01762"
                           xFract="0.00208768"
                           y3="4.24721"
                           yFract="0.50322393"
                           z3="6.31317"
                           zFract="0.28412106"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1020"
                           xFract="0.24905213"
                           y3="8.4252"
                           yFract="0.99824645"
                           z3="4.23714"
                           zFract="0.19069037"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09448"
                           xFract="0.24816114"
                           y3="6.32282"
                           yFract="0.74914929"
                           z3="6.36872"
                           zFract="0.28662106"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33494"
                           xFract="0.75058531"
                           y3="0.00478"
                           yFract="0.00056635"
                           z3="4.2288"
                           zFract="0.19031503"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02782"
                           xFract="0.00329621"
                           y3="0.08007"
                           yFract="0.00948697"
                           z3="6.34477"
                           zFract="0.2855432"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34527"
                           xFract="0.75180924"
                           y3="4.21319"
                           yFract="0.49919313"
                           z3="4.19488"
                           zFract="0.18878848"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11319"
                           xFract="0.25037796"
                           y3="4.18378"
                           yFract="0.49570853"
                           z3="8.46106"
                           zFract="0.38078578"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1995"
                           xFract="0.49757109"
                           y3="6.33425"
                           yFract="0.75050355"
                           z3="8.42181"
                           zFract="0.37901935"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03063"
                           xFract="0.00362915"
                           y3="2.03781"
                           yFract="0.24144668"
                           z3="8.70083"
                           zFract="0.39157651"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26269"
                           xFract="0.50505806"
                           y3="4.22232"
                           yFract="0.50027488"
                           z3="6.38959"
                           zFract="0.28756031"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32823"
                           xFract="0.74979028"
                           y3="6.29706"
                           yFract="0.74609716"
                           z3="6.31693"
                           zFract="0.28429028"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10979"
                           xFract="0.24997512"
                           y3="2.09432"
                           yFract="0.24814218"
                           z3="6.39318"
                           zFract="0.28772187"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11207"
                           xFract="0.25024526"
                           y3="0.01668"
                           yFract="0.0019763"
                           z3="8.63128"
                           zFract="0.38844644"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35991"
                           xFract="0.75354384"
                           y3="2.15838"
                           yFract="0.25573223"
                           z3="6.35775"
                           zFract="0.28612736"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.20281"
                           xFract="0.73493009"
                           y3="4.19721"
                           yFract="0.49729976"
                           z3="8.50233"
                           zFract="0.38264311"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21729"
                           xFract="0.49967891"
                           y3="2.11375"
                           yFract="0.25044431"
                           z3="4.21242"
                           zFract="0.18957786"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00777"
                           xFract="-0.00092062"
                           y3="6.3879"
                           yFract="0.75686019"
                           z3="8.46154"
                           zFract="0.38080738"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.13019"
                           xFract="0.25239218"
                           y3="4.21712"
                           yFract="0.49965877"
                           z3="4.25512"
                           zFract="0.19149955"/>
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                           id="a38"
                           x3="4.19912"
                           xFract="0.49752607"
                           y3="0.00957"
                           yFract="0.00113389"
                           z3="6.36584"
                           zFract="0.28649145"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01247"
                           xFract="0.00147749"
                           y3="6.33214"
                           yFract="0.75025355"
                           z3="4.2052"
                           zFract="0.18925293"/>
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                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32077"
                           xFract="0.7489064"
                           y3="0.04061"
                           yFract="0.00481161"
                           z3="8.43262"
                           zFract="0.37950585"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.08956"
                           xFract="0.01061137"
                           y3="2.30783"
                           yFract="0.27343957"
                           z3="6.25046"
                           zFract="0.28129883"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24645142"
                           y3="8.26487"
                           yFract="0.97925"
                           z3="6.24339"
                           zFract="0.28098065"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99911611"
                           y3="0.02862"
                           yFract="0.003391"
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                           zFract="0.19113276"/>
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                           xFract="0.98945142"
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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.43">
                  <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="8.35985"
                           xFract="0.99050355"
                           y3="4.1689"
                           yFract="0.4939455"
                           z3="10.1213"
                           zFract="0.45550405"/>
                     <atom elementType="Ni"
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                           x3="0.00022"
                           xFract="0.00002607"
                           y3="2.12809"
                           yFract="0.25214336"
                           z3="4.22732"
                           zFract="0.19024842"/>
                     <atom elementType="Ni"
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                           x3="4.22897"
                           xFract="0.5010628"
                           y3="2.13176"
                           yFract="0.2525782"
                           z3="8.43742"
                           zFract="0.37972187"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21324"
                           xFract="0.49919905"
                           y3="6.32944"
                           yFract="0.74993365"
                           z3="4.23732"
                           zFract="0.19069847"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01776"
                           xFract="0.00210427"
                           y3="4.24761"
                           yFract="0.50327133"
                           z3="6.31442"
                           zFract="0.28417732"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10177"
                           xFract="0.24902488"
                           y3="8.42505"
                           yFract="0.99822867"
                           z3="4.23757"
                           zFract="0.19070972"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09448"
                           xFract="0.24816114"
                           y3="6.32244"
                           yFract="0.74910427"
                           z3="6.36978"
                           zFract="0.28666877"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33519"
                           xFract="0.75061493"
                           y3="0.00487"
                           yFract="0.00057701"
                           z3="4.22901"
                           zFract="0.19032448"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02791"
                           xFract="0.00330687"
                           y3="0.08072"
                           yFract="0.00956398"
                           z3="6.34499"
                           zFract="0.28555311"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34529"
                           xFract="0.75181161"
                           y3="4.21334"
                           yFract="0.4992109"
                           z3="4.19521"
                           zFract="0.18880333"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11348"
                           xFract="0.25041232"
                           y3="4.18364"
                           yFract="0.49569194"
                           z3="8.46236"
                           zFract="0.38084428"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1998"
                           xFract="0.49760664"
                           y3="6.33453"
                           yFract="0.75053673"
                           z3="8.42144"
                           zFract="0.3790027"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0300"
                           xFract="0.0035545"
                           y3="2.03811"
                           yFract="0.24148223"
                           z3="8.70176"
                           zFract="0.39161836"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26258"
                           xFract="0.50504502"
                           y3="4.22213"
                           yFract="0.50025237"
                           z3="6.38975"
                           zFract="0.28756751"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32829"
                           xFract="0.74979739"
                           y3="6.29712"
                           yFract="0.74610427"
                           z3="6.31692"
                           zFract="0.28428983"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10974"
                           xFract="0.24996919"
                           y3="2.09477"
                           yFract="0.2481955"
                           z3="6.3938"
                           zFract="0.28774977"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11193"
                           xFract="0.25022867"
                           y3="0.01685"
                           yFract="0.00199645"
                           z3="8.63071"
                           zFract="0.38842079"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35979"
                           xFract="0.75352962"
                           y3="2.15891"
                           yFract="0.25579502"
                           z3="6.35783"
                           zFract="0.28613096"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.20322"
                           xFract="0.73497867"
                           y3="4.19731"
                           yFract="0.49731161"
                           z3="8.50364"
                           zFract="0.38270207"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21715"
                           xFract="0.49966232"
                           y3="2.11399"
                           yFract="0.25047275"
                           z3="4.21222"
                           zFract="0.18956886"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.0079"
                           xFract="-0.00093602"
                           y3="6.38795"
                           yFract="0.75686611"
                           z3="8.46259"
                           zFract="0.38085464"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1301"
                           xFract="0.25238152"
                           y3="4.21717"
                           yFract="0.49966469"
                           z3="4.25609"
                           zFract="0.1915432"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.1990"
                           xFract="0.49751185"
                           y3="0.00957"
                           yFract="0.00113389"
                           z3="6.36587"
                           zFract="0.2864928"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0126"
                           xFract="0.00149289"
                           y3="6.33221"
                           yFract="0.75026185"
                           z3="4.20573"
                           zFract="0.18927678"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31971"
                           xFract="0.74878081"
                           y3="0.04089"
                           yFract="0.00484479"
                           z3="8.43221"
                           zFract="0.3794874"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.08926"
                           xFract="0.01057583"
                           y3="2.30806"
                           yFract="0.27346682"
                           z3="6.25168"
                           zFract="0.28135374"/>
                     <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="2.07973"
                           xFract="0.24641351"
                           y3="8.26463"
                           yFract="0.97922156"
                           z3="6.24399"
                           zFract="0.28100765"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43269"
                           xFract="0.99913389"
                           y3="0.02877"
                           yFract="0.00340877"
                           z3="4.24737"
                           zFract="0.19115077"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.35078"
                           xFract="0.98942891"
                           y3="0.05482"
                           yFract="0.00649526"
                           z3="8.43457"
                           zFract="0.37959361"/>
                     <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="2.10075"
                           xFract="0.24890403"
                           y3="2.0801"
                           yFract="0.24645735"
                           z3="4.31598"
                           zFract="0.19423852"/>
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                           x3="2.18575"
                           xFract="0.25897512"
                           y3="2.05205"
                           yFract="0.24313389"
                           z3="8.44059"
                           zFract="0.37986454"/>
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                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.37169"
                           xFract="0.9919064"
                           y3="4.1632"
                           yFract="0.49327014"
                           z3="10.12377"
                           zFract="0.45561521"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00087"
                           xFract="0.00010308"
                           y3="2.12901"
                           yFract="0.25225237"
                           z3="4.22987"
                           zFract="0.19036319"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22872"
                           xFract="0.50103318"
                           y3="2.1292"
                           yFract="0.25227488"
                           z3="8.43684"
                           zFract="0.37969577"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21239"
                           xFract="0.49909834"
                           y3="6.3283"
                           yFract="0.74979858"
                           z3="4.23865"
                           zFract="0.19075833"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0184"
                           xFract="0.00218009"
                           y3="4.2493"
                           yFract="0.50347156"
                           z3="6.31982"
                           zFract="0.28442034"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10081"
                           xFract="0.24891114"
                           y3="8.42439"
                           yFract="0.99815047"
                           z3="4.23941"
                           zFract="0.19079253"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09449"
                           xFract="0.24816232"
                           y3="6.32078"
                           yFract="0.74890758"
                           z3="6.37432"
                           zFract="0.28687309"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33629"
                           xFract="0.75074526"
                           y3="0.00529"
                           yFract="0.00062678"
                           z3="4.22991"
                           zFract="0.19036499"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02832"
                           xFract="0.00335545"
                           y3="0.08351"
                           yFract="0.00989455"
                           z3="6.34595"
                           zFract="0.28559631"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34539"
                           xFract="0.75182346"
                           y3="4.21397"
                           yFract="0.49928555"
                           z3="4.19662"
                           zFract="0.18886679"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11476"
                           xFract="0.25056398"
                           y3="4.18307"
                           yFract="0.49562441"
                           z3="8.46794"
                           zFract="0.38109541"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20107"
                           xFract="0.49775711"
                           y3="6.33574"
                           yFract="0.75068009"
                           z3="8.41982"
                           zFract="0.37892979"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02725"
                           xFract="0.00322867"
                           y3="2.03939"
                           yFract="0.24163389"
                           z3="8.70575"
                           zFract="0.39179793"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26209"
                           xFract="0.50498697"
                           y3="4.22128"
                           yFract="0.50015166"
                           z3="6.39047"
                           zFract="0.28759991"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32859"
                           xFract="0.74983294"
                           y3="6.29734"
                           yFract="0.74613033"
                           z3="6.31685"
                           zFract="0.28428668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10955"
                           xFract="0.24994668"
                           y3="2.09668"
                           yFract="0.2484218"
                           z3="6.39647"
                           zFract="0.28786994"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11129"
                           xFract="0.25015284"
                           y3="0.01762"
                           yFract="0.00208768"
                           z3="8.62824"
                           zFract="0.38830963"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35925"
                           xFract="0.75346564"
                           y3="2.1612"
                           yFract="0.25606635"
                           z3="6.3582"
                           zFract="0.28614761"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.20503"
                           xFract="0.73519313"
                           y3="4.19774"
                           yFract="0.49736256"
                           z3="8.5093"
                           zFract="0.3829568"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21657"
                           xFract="0.4995936"
                           y3="2.11504"
                           yFract="0.25059716"
                           z3="4.21134"
                           zFract="0.18952925"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00844"
                           xFract="-0.0010"
                           y3="6.38816"
                           yFract="0.756891"
                           z3="8.4671"
                           zFract="0.38105761"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12967"
                           xFract="0.25233057"
                           y3="4.21738"
                           yFract="0.49968957"
                           z3="4.26024"
                           zFract="0.19172997"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19849"
                           xFract="0.49745142"
                           y3="0.00953"
                           yFract="0.00112915"
                           z3="6.36599"
                           zFract="0.2864982"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01315"
                           xFract="0.00155806"
                           y3="6.3325"
                           yFract="0.75029621"
                           z3="4.20799"
                           zFract="0.18937849"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31512"
                           xFract="0.74823697"
                           y3="0.04208"
                           yFract="0.00498578"
                           z3="8.43044"
                           zFract="0.37940774"/>
                     <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="0.08796"
                           xFract="0.0104218"
                           y3="2.30901"
                           yFract="0.27357938"
                           z3="6.25693"
                           zFract="0.28159001"/>
                     <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="2.07839"
                           xFract="0.24625474"
                           y3="8.26359"
                           yFract="0.97909834"
                           z3="6.24658"
                           zFract="0.28112421"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43338"
                           xFract="0.99921564"
                           y3="0.02942"
                           yFract="0.00348578"
                           z3="4.24909"
                           zFract="0.19122817"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.34999"
                           xFract="0.98933531"
                           y3="0.05406"
                           yFract="0.00640521"
                           z3="8.43788"
                           zFract="0.37974257"/>
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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="0.24876185"
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                           zFract="0.37999865"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="8.37538"
                           xFract="0.9923436"
                           y3="4.16147"
                           yFract="0.49306517"
                           z3="10.1274"
                           zFract="0.45577858"/>
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                           x3="0.00093"
                           xFract="0.00011019"
                           y3="2.12916"
                           yFract="0.25227014"
                           z3="4.23069"
                           zFract="0.19040009"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22857"
                           xFract="0.5010154"
                           y3="2.12855"
                           yFract="0.25219787"
                           z3="8.43674"
                           zFract="0.37969127"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21223"
                           xFract="0.49907938"
                           y3="6.32805"
                           yFract="0.74976896"
                           z3="4.2389"
                           zFract="0.19076958"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01863"
                           xFract="0.00220735"
                           y3="4.25006"
                           yFract="0.50356161"
                           z3="6.32178"
                           zFract="0.28450855"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10044"
                           xFract="0.2488673"
                           y3="8.42428"
                           yFract="0.99813744"
                           z3="4.24018"
                           zFract="0.19082718"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.09193"
                           xFract="0.247859"
                           y3="6.32145"
                           yFract="0.74898697"
                           z3="6.37559"
                           zFract="0.28693024"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33664"
                           xFract="0.75078673"
                           y3="0.00558"
                           yFract="0.00066114"
                           z3="4.23005"
                           zFract="0.19037129"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02835"
                           xFract="0.003359"
                           y3="0.08424"
                           yFract="0.00998104"
                           z3="6.3467"
                           zFract="0.28563006"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34536"
                           xFract="0.75181991"
                           y3="4.2141"
                           yFract="0.49930095"
                           z3="4.19714"
                           zFract="0.18889019"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11513"
                           xFract="0.25060782"
                           y3="4.1829"
                           yFract="0.49560427"
                           z3="8.47001"
                           zFract="0.38118857"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20148"
                           xFract="0.49780569"
                           y3="6.33575"
                           yFract="0.75068128"
                           z3="8.4195"
                           zFract="0.37891539"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02635"
                           xFract="0.00312204"
                           y3="2.03945"
                           yFract="0.241641"
                           z3="8.70709"
                           zFract="0.39185824"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26221"
                           xFract="0.50500118"
                           y3="4.22086"
                           yFract="0.5001019"
                           z3="6.39099"
                           zFract="0.28762331"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32885"
                           xFract="0.74986374"
                           y3="6.29744"
                           yFract="0.74614218"
                           z3="6.31696"
                           zFract="0.28429163"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1095"
                           xFract="0.24994076"
                           y3="2.09713"
                           yFract="0.24847512"
                           z3="6.39752"
                           zFract="0.28791719"/>
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                           id="a27"
                           x3="2.11087"
                           xFract="0.25010308"
                           y3="0.0179"
                           yFract="0.00212085"
                           z3="8.62754"
                           zFract="0.38827813"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35897"
                           xFract="0.75343246"
                           y3="2.16192"
                           yFract="0.25615166"
                           z3="6.35834"
                           zFract="0.28615392"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.20589"
                           xFract="0.73529502"
                           y3="4.1978"
                           yFract="0.49736967"
                           z3="8.51139"
                           zFract="0.38305086"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21641"
                           xFract="0.49957464"
                           y3="2.11532"
                           yFract="0.25063033"
                           z3="4.21119"
                           zFract="0.1895225"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00881"
                           xFract="-0.00104384"
                           y3="6.38829"
                           yFract="0.7569064"
                           z3="8.46852"
                           zFract="0.38112151"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.1295"
                           xFract="0.25231043"
                           y3="4.21735"
                           yFract="0.49968602"
                           z3="4.26122"
                           zFract="0.19177408"/>
                     <atom elementType="Zn"
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                           x3="4.19821"
                           xFract="0.49741825"
                           y3="0.00968"
                           yFract="0.00114692"
                           z3="6.36561"
                           zFract="0.2864811"/>
                     <atom elementType="Zn"
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                           x3="0.01332"
                           xFract="0.0015782"
                           y3="6.33267"
                           yFract="0.75031635"
                           z3="4.20885"
                           zFract="0.18941719"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31452"
                           xFract="0.74816588"
                           y3="0.04241"
                           yFract="0.00502488"
                           z3="8.42989"
                           zFract="0.37938299"/>
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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="0.08771"
                           xFract="0.01039218"
                           y3="2.30946"
                           yFract="0.2736327"
                           z3="6.25858"
                           zFract="0.28166427"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.07831"
                           xFract="0.24624526"
                           y3="8.26297"
                           yFract="0.97902488"
                           z3="6.24752"
                           zFract="0.28116652"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.43363"
                           xFract="0.99924526"
                           y3="0.02959"
                           yFract="0.00350592"
                           z3="4.24954"
                           zFract="0.19124842"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.34942"
                           xFract="0.98926777"
                           y3="0.0542"
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                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.4086"
                           xFract="0.99627962"
                           y3="4.14592"
                           yFract="0.49122275"
                           z3="10.16006"
                           zFract="0.45724842"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00142"
                           xFract="0.00016825"
                           y3="2.13052"
                           yFract="0.25243128"
                           z3="4.2381"
                           zFract="0.19073357"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22724"
                           xFract="0.50085782"
                           y3="2.12267"
                           yFract="0.25150118"
                           z3="8.43585"
                           zFract="0.37965122"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21074"
                           xFract="0.49890284"
                           y3="6.32577"
                           yFract="0.74949882"
                           z3="4.24114"
                           zFract="0.19087039"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02069"
                           xFract="0.00245142"
                           y3="4.25693"
                           yFract="0.50437559"
                           z3="6.33933"
                           zFract="0.28529838"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09709"
                           xFract="0.24847038"
                           y3="8.42329"
                           yFract="0.99802014"
                           z3="4.24713"
                           zFract="0.19113996"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.06886"
                           xFract="0.24512559"
                           y3="6.32746"
                           yFract="0.74969905"
                           z3="6.38705"
                           zFract="0.28744599"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3398"
                           xFract="0.75116114"
                           y3="0.00815"
                           yFract="0.00096564"
                           z3="4.23128"
                           zFract="0.19042664"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02862"
                           xFract="0.003391"
                           y3="0.09076"
                           yFract="0.01075355"
                           z3="6.3535"
                           zFract="0.28593609"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3451"
                           xFract="0.7517891"
                           y3="4.21528"
                           yFract="0.49944076"
                           z3="4.20187"
                           zFract="0.18910306"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11849"
                           xFract="0.25100592"
                           y3="4.18145"
                           yFract="0.49543246"
                           z3="8.4886"
                           zFract="0.3820252"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20519"
                           xFract="0.49824526"
                           y3="6.33581"
                           yFract="0.75068839"
                           z3="8.41666"
                           zFract="0.37878758"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01832"
                           xFract="0.00217062"
                           y3="2.04003"
                           yFract="0.24170972"
                           z3="8.71921"
                           zFract="0.39240369"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26328"
                           xFract="0.50512796"
                           y3="4.21707"
                           yFract="0.49965284"
                           z3="6.3957"
                           zFract="0.28783528"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33121"
                           xFract="0.75014336"
                           y3="6.29833"
                           yFract="0.74624763"
                           z3="6.31795"
                           zFract="0.28433618"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10908"
                           xFract="0.249891"
                           y3="2.1012"
                           yFract="0.24895735"
                           z3="6.40693"
                           zFract="0.28834068"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10712"
                           xFract="0.24965877"
                           y3="0.02045"
                           yFract="0.00242299"
                           z3="8.62116"
                           zFract="0.387991"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35643"
                           xFract="0.75313152"
                           y3="2.16843"
                           yFract="0.25692299"
                           z3="6.35966"
                           zFract="0.28621332"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.21364"
                           xFract="0.73621327"
                           y3="4.19841"
                           yFract="0.49744194"
                           z3="8.53019"
                           zFract="0.38389694"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21504"
                           xFract="0.49941232"
                           y3="2.11786"
                           yFract="0.25093128"
                           z3="4.20982"
                           zFract="0.18946085"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01218"
                           xFract="-0.00144313"
                           y3="6.38947"
                           yFract="0.75704621"
                           z3="8.48126"
                           zFract="0.38169487"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12798"
                           xFract="0.25213033"
                           y3="4.21709"
                           yFract="0.49965521"
                           z3="4.2700"
                           zFract="0.19216922"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19574"
                           xFract="0.49712559"
                           y3="0.01098"
                           yFract="0.00130095"
                           z3="6.36213"
                           zFract="0.28632448"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0148"
                           xFract="0.00175355"
                           y3="6.33421"
                           yFract="0.75049882"
                           z3="4.21662"
                           zFract="0.18976688"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.30917"
                           xFract="0.74753199"
                           y3="0.04539"
                           yFract="0.00537796"
                           z3="8.42499"
                           zFract="0.37916247"/>
                     <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="0.08551"
                           xFract="0.01013152"
                           y3="2.31354"
                           yFract="0.27411611"
                           z3="6.27345"
                           zFract="0.28233348"/>
                     <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="2.0776"
                           xFract="0.24616114"
                           y3="8.25743"
                           yFract="0.97836848"
                           z3="6.25599"
                           zFract="0.2815477"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.43587"
                           xFract="0.99951066"
                           y3="0.0311"
                           yFract="0.00368483"
                           z3="4.25361"
                           zFract="0.19143159"/>
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                           id="a48"
                           x3="8.3443"
                           xFract="0.98866114"
                           y3="0.05541"
                           yFract="0.00656517"
                           z3="8.4499"
                           zFract="0.38028353"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24841469"
                           y3="2.08065"
                           yFract="0.24652251"
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                           zFract="0.19473492"/>
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                           xFract="0.7500"
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                     <bond atomRefs2="a36 a59" 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.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>
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                  <atomArray>
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                           x3="8.40287"
                           xFract="0.99560071"
                           y3="4.1486"
                           yFract="0.49154028"
                           z3="10.15443"
                           zFract="0.45699505"/>
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                           x3="0.00133"
                           xFract="0.00015758"
                           y3="2.13028"
                           yFract="0.25240284"
                           z3="4.23682"
                           zFract="0.19067597"/>
                     <atom elementType="Ni"
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                           x3="4.22747"
                           xFract="0.50088507"
                           y3="2.12368"
                           yFract="0.25162085"
                           z3="8.4360"
                           zFract="0.37965797"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2110"
                           xFract="0.49893365"
                           y3="6.32616"
                           yFract="0.74954502"
                           z3="4.24076"
                           zFract="0.19085329"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02033"
                           xFract="0.00240877"
                           y3="4.25575"
                           yFract="0.50423578"
                           z3="6.33631"
                           zFract="0.28516247"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09767"
                           xFract="0.2485391"
                           y3="8.42346"
                           yFract="0.99804028"
                           z3="4.24593"
                           zFract="0.19108596"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07283"
                           xFract="0.24559597"
                           y3="6.32642"
                           yFract="0.74957583"
                           z3="6.38508"
                           zFract="0.28735734"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33925"
                           xFract="0.75109597"
                           y3="0.0077"
                           yFract="0.00091232"
                           z3="4.23107"
                           zFract="0.19041719"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02858"
                           xFract="0.00338626"
                           y3="0.08964"
                           yFract="0.01062085"
                           z3="6.35233"
                           zFract="0.28588344"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34515"
                           xFract="0.75179502"
                           y3="4.21507"
                           yFract="0.49941588"
                           z3="4.20106"
                           zFract="0.18906661"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11792"
                           xFract="0.25093839"
                           y3="4.1817"
                           yFract="0.49546209"
                           z3="8.48539"
                           zFract="0.38188074"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20455"
                           xFract="0.49816943"
                           y3="6.3358"
                           yFract="0.7506872"
                           z3="8.41715"
                           zFract="0.37880963"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01971"
                           xFract="0.00233531"
                           y3="2.03993"
                           yFract="0.24169787"
                           z3="8.71712"
                           zFract="0.39230963"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2631"
                           xFract="0.50510664"
                           y3="4.21772"
                           yFract="0.49972986"
                           z3="6.39489"
                           zFract="0.28779883"/>
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                           x3="6.3308"
                           xFract="0.75009479"
                           y3="6.29818"
                           yFract="0.74622986"
                           z3="6.31778"
                           zFract="0.28432853"/>
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                           x3="2.10915"
                           xFract="0.24989929"
                           y3="2.1005"
                           yFract="0.24887441"
                           z3="6.4053"
                           zFract="0.28826733"/>
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                           id="a27"
                           x3="2.10776"
                           xFract="0.2497346"
                           y3="0.02001"
                           yFract="0.00237085"
                           z3="8.62226"
                           zFract="0.3880405"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="6.35687"
                           xFract="0.75318365"
                           y3="2.16731"
                           yFract="0.25679028"
                           z3="6.35944"
                           zFract="0.28620342"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="6.21231"
                           xFract="0.73605569"
                           y3="4.1983"
                           yFract="0.49742891"
                           z3="8.52695"
                           zFract="0.38375113"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21528"
                           xFract="0.49944076"
                           y3="2.11742"
                           yFract="0.25087915"
                           z3="4.21006"
                           zFract="0.18947165"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="-0.0116"
                           xFract="-0.00137441"
                           y3="6.38927"
                           yFract="0.75702251"
                           z3="8.47907"
                           zFract="0.38159631"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.12824"
                           xFract="0.25216114"
                           y3="4.21714"
                           yFract="0.49966114"
                           z3="4.26849"
                           zFract="0.19210126"/>
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                           x3="4.19617"
                           xFract="0.49717654"
                           y3="0.01075"
                           yFract="0.0012737"
                           z3="6.36273"
                           zFract="0.28635149"/>
                     <atom elementType="Zn"
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                           x3="0.01454"
                           xFract="0.00172275"
                           y3="6.33395"
                           yFract="0.75046801"
                           z3="4.21528"
                           zFract="0.18970657"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="6.3101"
                           xFract="0.74764218"
                           y3="0.04488"
                           yFract="0.00531754"
                           z3="8.42583"
                           zFract="0.37920027"/>
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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="0.01017654"
                           y3="2.31284"
                           yFract="0.27403318"
                           z3="6.27089"
                           zFract="0.28221827"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.07772"
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                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                     <bond atomRefs2="a41 a61" 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.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.42452"
                           xFract="0.99816588"
                           y3="4.13965"
                           yFract="0.49047986"
                           z3="10.17889"
                           zFract="0.45809586"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00044"
                           xFract="0.00005213"
                           y3="2.13213"
                           yFract="0.25262204"
                           z3="4.24152"
                           zFract="0.19088749"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22668"
                           xFract="0.50079147"
                           y3="2.1241"
                           yFract="0.25167062"
                           z3="8.43829"
                           zFract="0.37976103"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20963"
                           xFract="0.49877133"
                           y3="6.32708"
                           yFract="0.74965403"
                           z3="4.24182"
                           zFract="0.19090099"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02096"
                           xFract="0.00248341"
                           y3="4.25147"
                           yFract="0.50372867"
                           z3="6.34463"
                           zFract="0.2855369"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09714"
                           xFract="0.2484763"
                           y3="8.42426"
                           yFract="0.99813507"
                           z3="4.24949"
                           zFract="0.19124617"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07648"
                           xFract="0.24602844"
                           y3="6.32451"
                           yFract="0.74934953"
                           z3="6.38898"
                           zFract="0.28753285"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33945"
                           xFract="0.75111967"
                           y3="0.01002"
                           yFract="0.0011872"
                           z3="4.23085"
                           zFract="0.19040729"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0262"
                           xFract="0.00310427"
                           y3="0.09372"
                           yFract="0.01110427"
                           z3="6.36128"
                           zFract="0.28628623"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34602"
                           xFract="0.7518981"
                           y3="4.21543"
                           yFract="0.49945853"
                           z3="4.2037"
                           zFract="0.18918542"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12121"
                           xFract="0.2513282"
                           y3="4.18175"
                           yFract="0.49546801"
                           z3="8.49358"
                           zFract="0.38224932"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20463"
                           xFract="0.49817891"
                           y3="6.3315"
                           yFract="0.75017773"
                           z3="8.41543"
                           zFract="0.37873222"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0163"
                           xFract="0.00193128"
                           y3="2.03757"
                           yFract="0.24141825"
                           z3="8.72381"
                           zFract="0.39261071"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26456"
                           xFract="0.50527962"
                           y3="4.21678"
                           yFract="0.49961848"
                           z3="6.40146"
                           zFract="0.28809451"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33177"
                           xFract="0.75020972"
                           y3="6.29905"
                           yFract="0.74633294"
                           z3="6.31923"
                           zFract="0.28439379"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10922"
                           xFract="0.24990758"
                           y3="2.1020"
                           yFract="0.24905213"
                           z3="6.41156"
                           zFract="0.28854905"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10431"
                           xFract="0.24932583"
                           y3="0.02086"
                           yFract="0.00247156"
                           z3="8.62264"
                           zFract="0.38805761"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35574"
                           xFract="0.75304976"
                           y3="2.17014"
                           yFract="0.25712559"
                           z3="6.3614"
                           zFract="0.28629163"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.21914"
                           xFract="0.73686493"
                           y3="4.19776"
                           yFract="0.49736493"
                           z3="8.53842"
                           zFract="0.38426733"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2146"
                           xFract="0.49936019"
                           y3="2.11725"
                           yFract="0.250859"
                           z3="4.21118"
                           zFract="0.18952205"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01463"
                           xFract="-0.00173341"
                           y3="6.39055"
                           yFract="0.75717417"
                           z3="8.48761"
                           zFract="0.38198065"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12639"
                           xFract="0.25194194"
                           y3="4.2165"
                           yFract="0.49958531"
                           z3="4.26995"
                           zFract="0.19216697"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19454"
                           xFract="0.49698341"
                           y3="0.00957"
                           yFract="0.00113389"
                           z3="6.35601"
                           zFract="0.28604905"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01395"
                           xFract="0.00165284"
                           y3="6.33381"
                           yFract="0.75045142"
                           z3="4.21688"
                           zFract="0.18977858"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31656"
                           xFract="0.74840758"
                           y3="0.04604"
                           yFract="0.00545498"
                           z3="8.42422"
                           zFract="0.37912781"/>
                     <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="0.08622"
                           xFract="0.01021564"
                           y3="2.31666"
                           yFract="0.27448578"
                           z3="6.27661"
                           zFract="0.2824757"/>
                     <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="2.07493"
                           xFract="0.24584479"
                           y3="8.25917"
                           yFract="0.97857464"
                           z3="6.2595"
                           zFract="0.28170567"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43621"
                           xFract="0.99955095"
                           y3="0.03045"
                           yFract="0.00360782"
                           z3="4.2552"
                           zFract="0.19150315"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.34002"
                           xFract="0.98815403"
                           y3="0.0566"
                           yFract="0.00670616"
                           z3="8.45332"
                           zFract="0.38043744"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24845616"
                           y3="2.08071"
                           yFract="0.24652962"
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                           zFract="0.19490684"/>
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                           xFract="0.25908768"
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                           yFract="0.24388863"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.49233768"
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                           yFract="0.2551173"
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                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" 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.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.01699"
                           xFract="0.00201303"
                           y3="4.12622"
                           yFract="0.48888863"
                           z3="10.21556"
                           zFract="0.45974617"/>
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                           x3="-0.00089"
                           xFract="-0.00010545"
                           y3="2.13491"
                           yFract="0.25295142"
                           z3="4.24856"
                           zFract="0.19120432"/>
                     <atom elementType="Ni"
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                           x3="4.22551"
                           xFract="0.50065284"
                           y3="2.12473"
                           yFract="0.25174526"
                           z3="8.44173"
                           zFract="0.37991584"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20758"
                           xFract="0.49852844"
                           y3="6.32846"
                           yFract="0.74981754"
                           z3="4.24342"
                           zFract="0.190973"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0219"
                           xFract="0.00259479"
                           y3="4.24504"
                           yFract="0.50296682"
                           z3="6.35711"
                           zFract="0.28609856"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09635"
                           xFract="0.2483827"
                           y3="8.42546"
                           yFract="0.99827725"
                           z3="4.25484"
                           zFract="0.19148695"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.08195"
                           xFract="0.24667654"
                           y3="6.32165"
                           yFract="0.74901066"
                           z3="6.39483"
                           zFract="0.28779613"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33975"
                           xFract="0.75115521"
                           y3="0.0135"
                           yFract="0.00159953"
                           z3="4.23051"
                           zFract="0.19039199"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02265"
                           xFract="0.00268365"
                           y3="0.09985"
                           yFract="0.01183057"
                           z3="6.37469"
                           zFract="0.28688974"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34734"
                           xFract="0.7520545"
                           y3="4.21596"
                           yFract="0.49952133"
                           z3="4.20766"
                           zFract="0.18936364"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12615"
                           xFract="0.25191351"
                           y3="4.18183"
                           yFract="0.49547749"
                           z3="8.50587"
                           zFract="0.38280243"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20476"
                           xFract="0.49819431"
                           y3="6.32504"
                           yFract="0.74941232"
                           z3="8.41285"
                           zFract="0.37861611"/>
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                           id="a22"
                           x3="0.01119"
                           xFract="0.00132583"
                           y3="2.03403"
                           yFract="0.24099882"
                           z3="8.73383"
                           zFract="0.39306166"/>
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                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="4.26676"
                           xFract="0.50554028"
                           y3="4.21537"
                           yFract="0.49945142"
                           z3="6.41132"
                           zFract="0.28853825"/>
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                           x3="6.33323"
                           xFract="0.7503827"
                           y3="6.30036"
                           yFract="0.74648815"
                           z3="6.32141"
                           zFract="0.2844919"/>
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                           x3="2.10933"
                           xFract="0.24992062"
                           y3="2.10425"
                           yFract="0.24931872"
                           z3="6.42095"
                           zFract="0.28897165"/>
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                           id="a27"
                           x3="2.09914"
                           xFract="0.24871327"
                           y3="0.02213"
                           yFract="0.00262204"
                           z3="8.62321"
                           zFract="0.38808326"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35405"
                           xFract="0.75284953"
                           y3="2.1744"
                           yFract="0.25763033"
                           z3="6.36435"
                           zFract="0.28642439"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="6.2294"
                           xFract="0.73808057"
                           y3="4.19695"
                           yFract="0.49726896"
                           z3="8.55561"
                           zFract="0.38504095"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21358"
                           xFract="0.49923934"
                           y3="2.11699"
                           yFract="0.2508282"
                           z3="4.21286"
                           zFract="0.18959766"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01918"
                           xFract="-0.00227251"
                           y3="6.39246"
                           yFract="0.75740047"
                           z3="8.50043"
                           zFract="0.38255761"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.12362"
                           xFract="0.25161374"
                           y3="4.21554"
                           yFract="0.49947156"
                           z3="4.27213"
                           zFract="0.19226508"/>
                     <atom elementType="Zn"
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                           x3="4.19211"
                           xFract="0.4966955"
                           y3="0.0078"
                           yFract="0.00092417"
                           z3="6.34592"
                           zFract="0.28559496"/>
                     <atom elementType="Zn"
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                           xFract="0.00154621"
                           y3="6.33361"
                           yFract="0.75042773"
                           z3="4.21928"
                           zFract="0.18988659"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32626"
                           xFract="0.74955687"
                           y3="0.04778"
                           yFract="0.00566114"
                           z3="8.4218"
                           zFract="0.3790189"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" 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.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.00059"
                           xFract="-0.00006991"
                           y3="4.13361"
                           yFract="0.48976422"
                           z3="10.19154"
                           zFract="0.45866517"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.0001"
                           xFract="-0.00001185"
                           y3="2.13323"
                           yFract="0.25275237"
                           z3="4.24425"
                           zFract="0.19101035"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22635"
                           xFract="0.50075237"
                           y3="2.12435"
                           yFract="0.25170024"
                           z3="8.44008"
                           zFract="0.37984158"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20883"
                           xFract="0.49867654"
                           y3="6.3275"
                           yFract="0.74970379"
                           z3="4.24245"
                           zFract="0.19092934"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02068"
                           xFract="0.00245024"
                           y3="4.24959"
                           yFract="0.50350592"
                           z3="6.34965"
                           zFract="0.28576283"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.0966"
                           xFract="0.24841232"
                           y3="8.42492"
                           yFract="0.99821327"
                           z3="4.25161"
                           zFract="0.19134158"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07869"
                           xFract="0.24629028"
                           y3="6.32302"
                           yFract="0.74917299"
                           z3="6.39132"
                           zFract="0.28763816"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33969"
                           xFract="0.7511481"
                           y3="0.01144"
                           yFract="0.00135545"
                           z3="4.23067"
                           zFract="0.19039919"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02471"
                           xFract="0.00292773"
                           y3="0.09597"
                           yFract="0.01137085"
                           z3="6.36664"
                           zFract="0.28652745"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34663"
                           xFract="0.75197038"
                           y3="4.21569"
                           yFract="0.49948934"
                           z3="4.20519"
                           zFract="0.18925248"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12247"
                           xFract="0.25147749"
                           y3="4.18198"
                           yFract="0.49549526"
                           z3="8.49839"
                           zFract="0.3824658"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20453"
                           xFract="0.49816706"
                           y3="6.32908"
                           yFract="0.749891"
                           z3="8.41465"
                           zFract="0.37869712"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01452"
                           xFract="0.00172038"
                           y3="2.0365"
                           yFract="0.24129147"
                           z3="8.7283"
                           zFract="0.39281278"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26557"
                           xFract="0.50539929"
                           y3="4.21628"
                           yFract="0.49955924"
                           z3="6.40556"
                           zFract="0.28827903"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33257"
                           xFract="0.7503045"
                           y3="6.29969"
                           yFract="0.74640877"
                           z3="6.3202"
                           zFract="0.28443744"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10949"
                           xFract="0.24993957"
                           y3="2.10284"
                           yFract="0.24915166"
                           z3="6.41552"
                           zFract="0.28872727"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10246"
                           xFract="0.24910664"
                           y3="0.02103"
                           yFract="0.00249171"
                           z3="8.62356"
                           zFract="0.38809901"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35493"
                           xFract="0.75295379"
                           y3="2.17183"
                           yFract="0.25732583"
                           z3="6.36287"
                           zFract="0.28635779"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.22384"
                           xFract="0.7374218"
                           y3="4.19741"
                           yFract="0.49732346"
                           z3="8.54571"
                           zFract="0.38459541"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21414"
                           xFract="0.49930569"
                           y3="2.11721"
                           yFract="0.25085427"
                           z3="4.21212"
                           zFract="0.18956436"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01594"
                           xFract="-0.00188863"
                           y3="6.3909"
                           yFract="0.75721564"
                           z3="8.49301"
                           zFract="0.38222367"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12528"
                           xFract="0.25181043"
                           y3="4.2161"
                           yFract="0.49953791"
                           z3="4.27062"
                           zFract="0.19219712"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19365"
                           xFract="0.49687796"
                           y3="0.0087"
                           yFract="0.00103081"
                           z3="6.35208"
                           zFract="0.28587219"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01348"
                           xFract="0.00159716"
                           y3="6.33378"
                           yFract="0.75044787"
                           z3="4.21796"
                           zFract="0.18982718"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31899"
                           xFract="0.7486955"
                           y3="0.04661"
                           yFract="0.00552251"
                           z3="8.42353"
                           zFract="0.37909676"/>
                     <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="0.08655"
                           xFract="0.01025474"
                           y3="2.31844"
                           yFract="0.27469668"
                           z3="6.27991"
                           zFract="0.28262421"/>
                     <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="2.07298"
                           xFract="0.24561374"
                           y3="8.25991"
                           yFract="0.97866232"
                           z3="6.26261"
                           zFract="0.28184563"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43659"
                           xFract="0.99959597"
                           y3="0.03031"
                           yFract="0.00359123"
                           z3="4.25677"
                           zFract="0.19157381"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.33753"
                           xFract="0.987859"
                           y3="0.05757"
                           yFract="0.00682109"
                           z3="8.4568"
                           zFract="0.38059406"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24845972"
                           y3="2.08085"
                           yFract="0.24654621"
                           z3="4.33423"
                           zFract="0.19505986"/>
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                           xFract="0.25923104"
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                           yFract="0.24387322"
                           z3="8.4617"
                           zFract="0.38081458"/>
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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="0.49238507"
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                           yFract="0.25497156"
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                           zFract="0.28705221"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.9938827"
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                           y3="0.0000"
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                           xFract="0.50150118"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75238863"
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                           yFract="0.25072038"
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                           xFract="0.74261019"
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                           yFract="0.261391"
                           z3="8.41241"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.0156718"
                           y3="6.22796"
                           yFract="0.73790995"
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                           zFract="0.28667102"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="1.91043"
                           xFract="0.22635427"
                           y3="4.36979"
                           yFract="0.51774763"
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                           zFract="0.29047435"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00006043"
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                           xFract="0.02109834"
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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.55">
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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="-0.00003555"
                           y3="4.1335"
                           yFract="0.48975118"
                           z3="10.19169"
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                           x3="-0.00011"
                           xFract="-0.00001303"
                           y3="2.13325"
                           yFract="0.25275474"
                           z3="4.24429"
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                           x3="4.22634"
                           xFract="0.50075118"
                           y3="2.12435"
                           yFract="0.25170024"
                           z3="8.44013"
                           zFract="0.37984383"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20882"
                           xFract="0.49867536"
                           y3="6.32751"
                           yFract="0.74970498"
                           z3="4.24246"
                           zFract="0.19092979"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
                           x3="0.02066"
                           xFract="0.00244787"
                           y3="4.24958"
                           yFract="0.50350474"
                           z3="6.34973"
                           zFract="0.28576643"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.09658"
                           xFract="0.24840995"
                           y3="8.42493"
                           yFract="0.99821445"
                           z3="4.25164"
                           zFract="0.19134293"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07872"
                           xFract="0.24629384"
                           y3="6.32299"
                           yFract="0.74916943"
                           z3="6.39136"
                           zFract="0.28763996"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33969"
                           xFract="0.7511481"
                           y3="0.01147"
                           yFract="0.001359"
                           z3="4.23067"
                           zFract="0.19039919"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02469"
                           xFract="0.00292536"
                           y3="0.0960"
                           yFract="0.01137441"
                           z3="6.36673"
                           zFract="0.2865315"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34664"
                           xFract="0.75197156"
                           y3="4.2157"
                           yFract="0.49949052"
                           z3="4.20521"
                           zFract="0.18925338"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
                           x3="2.12247"
                           xFract="0.25147749"
                           y3="4.18199"
                           yFract="0.49549645"
                           z3="8.49846"
                           zFract="0.38246895"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49816588"
                           y3="6.32905"
                           yFract="0.74988744"
                           z3="8.41465"
                           zFract="0.37869712"/>
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                           x3="0.01449"
                           xFract="0.00171682"
                           y3="2.03649"
                           yFract="0.24129028"
                           z3="8.72839"
                           zFract="0.39281683"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50540166"
                           y3="4.21628"
                           yFract="0.49955924"
                           z3="6.40563"
                           zFract="0.28828218"/>
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                           xFract="0.75030687"
                           y3="6.2997"
                           yFract="0.74640995"
                           z3="6.32022"
                           zFract="0.28443834"/>
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                           xFract="0.24994076"
                           y3="2.10286"
                           yFract="0.24915403"
                           z3="6.41559"
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                           xFract="0.24910308"
                           y3="0.02103"
                           yFract="0.00249171"
                           z3="8.62359"
                           zFract="0.38810036"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="6.35491"
                           xFract="0.75295142"
                           y3="2.17186"
                           yFract="0.25732938"
                           z3="6.3629"
                           zFract="0.28635914"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73743365"
                           y3="4.19741"
                           yFract="0.49732346"
                           z3="8.54584"
                           zFract="0.38460126"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21413"
                           xFract="0.4993045"
                           y3="2.11721"
                           yFract="0.25085427"
                           z3="4.21215"
                           zFract="0.18956571"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00188863"
                           y3="6.3909"
                           yFract="0.75721564"
                           z3="8.4931"
                           zFract="0.38222772"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25180924"
                           y3="4.2161"
                           yFract="0.49953791"
                           z3="4.27063"
                           zFract="0.19219757"/>
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                           xFract="0.49687678"
                           y3="0.00868"
                           yFract="0.00102844"
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                     <bond atomRefs2="a18 a71" order="S"/>
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                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
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                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
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                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
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                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
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                     <bond atomRefs2="a26 a43" order="S"/>
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                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
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                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" 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.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.00148"
                           xFract="0.00017536"
                           y3="4.13279"
                           yFract="0.48966706"
                           z3="10.19261"
                           zFract="0.45871332"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00016"
                           xFract="-0.00001896"
                           y3="2.13336"
                           yFract="0.25276777"
                           z3="4.24454"
                           zFract="0.1910234"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22633"
                           xFract="0.50075"
                           y3="2.12438"
                           yFract="0.25170379"
                           z3="8.44037"
                           zFract="0.37985464"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20875"
                           xFract="0.49866706"
                           y3="6.32753"
                           yFract="0.74970735"
                           z3="4.24252"
                           zFract="0.19093249"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02053"
                           xFract="0.00243246"
                           y3="4.2495"
                           yFract="0.50349526"
                           z3="6.35023"
                           zFract="0.28578893"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09649"
                           xFract="0.24839929"
                           y3="8.42503"
                           yFract="0.9982263"
                           z3="4.25184"
                           zFract="0.19135194"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07894"
                           xFract="0.24631991"
                           y3="6.32278"
                           yFract="0.74914455"
                           z3="6.39158"
                           zFract="0.28764986"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33974"
                           xFract="0.75115403"
                           y3="0.01161"
                           yFract="0.00137559"
                           z3="4.23065"
                           zFract="0.19039829"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02453"
                           xFract="0.0029064"
                           y3="0.09619"
                           yFract="0.01139692"
                           z3="6.36726"
                           zFract="0.28655536"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34671"
                           xFract="0.75197986"
                           y3="4.21573"
                           yFract="0.49949408"
                           z3="4.20534"
                           zFract="0.18925923"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12248"
                           xFract="0.25147867"
                           y3="4.18205"
                           yFract="0.49550355"
                           z3="8.49892"
                           zFract="0.38248965"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20449"
                           xFract="0.49816232"
                           y3="6.32884"
                           yFract="0.74986256"
                           z3="8.41461"
                           zFract="0.37869532"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01436"
                           xFract="0.00170142"
                           y3="2.03644"
                           yFract="0.24128436"
                           z3="8.72891"
                           zFract="0.39284023"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2657"
                           xFract="0.50541469"
                           y3="4.21624"
                           yFract="0.4995545"
                           z3="6.40606"
                           zFract="0.28830153"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3327"
                           xFract="0.75031991"
                           y3="6.29978"
                           yFract="0.74641943"
                           z3="6.32033"
                           zFract="0.28444329"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10956"
                           xFract="0.24994787"
                           y3="2.10293"
                           yFract="0.24916232"
                           z3="6.41602"
                           zFract="0.28874977"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10228"
                           xFract="0.24908531"
                           y3="0.02099"
                           yFract="0.00248697"
                           z3="8.6238"
                           zFract="0.38810981"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35481"
                           xFract="0.75293957"
                           y3="2.17202"
                           yFract="0.25734834"
                           z3="6.36309"
                           zFract="0.28636769"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.2245"
                           xFract="0.7375"
                           y3="4.19737"
                           yFract="0.49731872"
                           z3="8.54662"
                           zFract="0.38463636"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21408"
                           xFract="0.49929858"
                           y3="2.11722"
                           yFract="0.25085545"
                           z3="4.21228"
                           zFract="0.18957156"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01599"
                           xFract="-0.00189455"
                           y3="6.39087"
                           yFract="0.75721209"
                           z3="8.49368"
                           zFract="0.38225383"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12516"
                           xFract="0.25179621"
                           y3="4.21606"
                           yFract="0.49953318"
                           z3="4.27066"
                           zFract="0.19219892"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19356"
                           xFract="0.4968673"
                           y3="0.00857"
                           yFract="0.0010154"
                           z3="6.35165"
                           zFract="0.28585284"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01341"
                           xFract="0.00158886"
                           y3="6.33379"
                           yFract="0.75044905"
                           z3="4.2181"
                           zFract="0.18983348"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3190"
                           xFract="0.74869668"
                           y3="0.04665"
                           yFract="0.00552725"
                           z3="8.4235"
                           zFract="0.37909541"/>
                     <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="0.08661"
                           xFract="0.01026185"
                           y3="2.31855"
                           yFract="0.27470972"
                           z3="6.28026"
                           zFract="0.28263996"/>
                     <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="2.07271"
                           xFract="0.24558175"
                           y3="8.26005"
                           yFract="0.97867891"
                           z3="6.26299"
                           zFract="0.28186274"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43662"
                           xFract="0.99959953"
                           y3="0.03031"
                           yFract="0.00359123"
                           z3="4.25699"
                           zFract="0.19158371"/>
                     <atom elementType="O"
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                           xFract="0.98783886"
                           y3="0.0577"
                           yFract="0.00683649"
                           z3="8.45726"
                           zFract="0.38061476"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24846327"
                           y3="2.08088"
                           yFract="0.24654976"
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                           xFract="0.25925"
                           y3="2.05821"
                           yFract="0.24386374"
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                           zFract="0.38083663"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.25495261"
                           z3="6.37855"
                           zFract="0.28706346"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7554372"
                           y3="8.38858"
                           yFract="0.99390758"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50149526"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75238389"
                           y3="2.11613"
                           yFract="0.2507263"
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                           xFract="0.74259479"
                           y3="2.20614"
                           yFract="0.261391"
                           z3="8.41275"
                           zFract="0.37861161"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.01566588"
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                           yFract="0.73790995"
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                           zFract="0.28670162"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="1.91021"
                           xFract="0.2263282"
                           y3="4.36981"
                           yFract="0.51775"
                           z3="6.45507"
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                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.58">
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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="0.00045498"
                           y3="4.13186"
                           yFract="0.48955687"
                           z3="10.19383"
                           zFract="0.45876823"/>
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                           y3="2.1335"
                           yFract="0.25278436"
                           z3="4.24488"
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                           xFract="0.50074763"
                           y3="2.12441"
                           yFract="0.25170735"
                           z3="8.44069"
                           zFract="0.37986904"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49865521"
                           y3="6.32755"
                           yFract="0.74970972"
                           z3="4.2426"
                           zFract="0.19093609"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.00241114"
                           y3="4.24941"
                           yFract="0.5034846"
                           z3="6.35089"
                           zFract="0.28581863"/>
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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="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24838507"
                           y3="8.42515"
                           yFract="0.99824052"
                           z3="4.25212"
                           zFract="0.19136454"/>
                     <atom elementType="Ni"
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                           x3="2.07924"
                           xFract="0.24635545"
                           y3="6.32251"
                           yFract="0.74911256"
                           z3="6.39189"
                           zFract="0.28766382"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33979"
                           xFract="0.75115995"
                           y3="0.0118"
                           yFract="0.0013981"
                           z3="4.23061"
                           zFract="0.19039649"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.00288152"
                           y3="0.09644"
                           yFract="0.01142654"
                           z3="6.36796"
                           zFract="0.28658686"/>
                     <atom elementType="Mg"
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                           x3="6.34681"
                           xFract="0.75199171"
                           y3="4.21577"
                           yFract="0.49949882"
                           z3="4.20551"
                           zFract="0.18926688"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.12249"
                           xFract="0.25147986"
                           y3="4.18212"
                           yFract="0.49551185"
                           z3="8.49952"
                           zFract="0.38251665"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4981564"
                           y3="6.32856"
                           yFract="0.74982938"
                           z3="8.41456"
                           zFract="0.37869307"/>
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                           xFract="0.00168009"
                           y3="2.03637"
                           yFract="0.24127607"
                           z3="8.7296"
                           zFract="0.39287129"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.21619"
                           yFract="0.49954858"
                           z3="6.40664"
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                           y3="6.29989"
                           yFract="0.74643246"
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                           y3="2.10303"
                           yFract="0.24917417"
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                           zFract="0.28877498"/>
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                           y3="0.02094"
                           yFract="0.00248104"
                           z3="8.62407"
                           zFract="0.38812196"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.35468"
                           xFract="0.75292417"
                           y3="2.17224"
                           yFract="0.25737441"
                           z3="6.36334"
                           zFract="0.28637894"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73758768"
                           y3="4.19732"
                           yFract="0.4973128"
                           z3="8.54766"
                           zFract="0.38468317"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49929028"
                           y3="2.11723"
                           yFract="0.25085664"
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                           zFract="0.18958011"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00190166"
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                           yFract="0.75720735"
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                     <bond atomRefs2="a25 a80" order="S"/>
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                     <bond atomRefs2="a29 a61" order="S"/>
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                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a33 a50" order="S"/>
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                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" 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.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.02608"
                           xFract="0.00309005"
                           y3="4.12365"
                           yFract="0.48858412"
                           z3="10.21929"
                           zFract="0.45991404"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00061"
                           xFract="-0.00007227"
                           y3="2.13419"
                           yFract="0.25286611"
                           z3="4.2468"
                           zFract="0.19112511"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22685"
                           xFract="0.50081161"
                           y3="2.1243"
                           yFract="0.25169431"
                           z3="8.4453"
                           zFract="0.38007651"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20814"
                           xFract="0.49859479"
                           y3="6.32674"
                           yFract="0.74961374"
                           z3="4.24318"
                           zFract="0.1909622"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01608"
                           xFract="0.00190521"
                           y3="4.25321"
                           yFract="0.50393483"
                           z3="6.35647"
                           zFract="0.28606976"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09394"
                           xFract="0.24809716"
                           y3="8.42689"
                           yFract="0.99844668"
                           z3="4.25382"
                           zFract="0.19144104"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07868"
                           xFract="0.2462891"
                           y3="6.3204"
                           yFract="0.74886256"
                           z3="6.39437"
                           zFract="0.28777543"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3410"
                           xFract="0.75130332"
                           y3="0.01313"
                           yFract="0.00155569"
                           z3="4.23061"
                           zFract="0.19039649"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0228"
                           xFract="0.00270142"
                           y3="0.09713"
                           yFract="0.01150829"
                           z3="6.37268"
                           zFract="0.28679928"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34765"
                           xFract="0.75209123"
                           y3="4.2164"
                           yFract="0.49957346"
                           z3="4.20643"
                           zFract="0.18930828"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1176"
                           xFract="0.25090047"
                           y3="4.18329"
                           yFract="0.49565047"
                           z3="8.5041"
                           zFract="0.38272277"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20353"
                           xFract="0.49804858"
                           y3="6.32803"
                           yFract="0.74976659"
                           z3="8.41588"
                           zFract="0.37875248"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01425"
                           xFract="0.00168839"
                           y3="2.03855"
                           yFract="0.24153436"
                           z3="8.73807"
                           zFract="0.39325248"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26761"
                           xFract="0.505641"
                           y3="4.21601"
                           yFract="0.49952725"
                           z3="6.41104"
                           zFract="0.28852565"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33513"
                           xFract="0.75060782"
                           y3="6.30132"
                           yFract="0.7466019"
                           z3="6.32223"
                           zFract="0.2845288"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1114"
                           xFract="0.25016588"
                           y3="2.10348"
                           yFract="0.24922749"
                           z3="6.42183"
                           zFract="0.28901125"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10189"
                           xFract="0.2490391"
                           y3="0.01888"
                           yFract="0.00223697"
                           z3="8.62966"
                           zFract="0.38837354"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35299"
                           xFract="0.75272393"
                           y3="2.17374"
                           yFract="0.25755213"
                           z3="6.36681"
                           zFract="0.2865351"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.23394"
                           xFract="0.73861848"
                           y3="4.19703"
                           yFract="0.49727844"
                           z3="8.55785"
                           zFract="0.38514176"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21324"
                           xFract="0.49919905"
                           y3="2.11793"
                           yFract="0.25093957"
                           z3="4.21525"
                           zFract="0.18970522"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01369"
                           xFract="-0.00162204"
                           y3="6.38836"
                           yFract="0.75691469"
                           z3="8.50145"
                           zFract="0.38260351"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12414"
                           xFract="0.25167536"
                           y3="4.21564"
                           yFract="0.49948341"
                           z3="4.27049"
                           zFract="0.19219127"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19305"
                           xFract="0.49680687"
                           y3="0.00669"
                           yFract="0.00079265"
                           z3="6.3491"
                           zFract="0.28573807"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01241"
                           xFract="0.00147038"
                           y3="6.33437"
                           yFract="0.75051777"
                           z3="4.22055"
                           zFract="0.18994374"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31065"
                           xFract="0.74770735"
                           y3="0.04648"
                           yFract="0.00550711"
                           z3="8.42481"
                           zFract="0.37915437"/>
                     <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="0.08756"
                           xFract="0.01037441"
                           y3="2.31666"
                           yFract="0.27448578"
                           z3="6.28301"
                           zFract="0.28276373"/>
                     <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="2.0691"
                           xFract="0.24515403"
                           y3="8.26191"
                           yFract="0.97889929"
                           z3="6.26695"
                           zFract="0.28204095"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43654"
                           xFract="0.99959005"
                           y3="0.03106"
                           yFract="0.00368009"
                           z3="4.2600"
                           zFract="0.19171917"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.3390"
                           xFract="0.98803318"
                           y3="0.05898"
                           yFract="0.00698815"
                           z3="8.46329"
                           zFract="0.38088614"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24854265"
                           y3="2.08147"
                           yFract="0.24661967"
                           z3="4.34012"
                           zFract="0.19532493"/>
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                           xFract="0.25945024"
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                           yFract="0.24363981"
                           z3="8.46861"
                           zFract="0.38112556"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.492359"
                           y3="2.15011"
                           yFract="0.25475237"
                           z3="6.38249"
                           zFract="0.28724077"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75538507"
                           y3="8.39076"
                           yFract="0.99416588"
                           z3="6.29485"
                           zFract="0.28329658"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50146801"
                           y3="8.43326"
                           yFract="0.99920142"
                           z3="4.20929"
                           zFract="0.18943699"/>
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                           xFract="0.50914218"
                           y3="-0.00479"
                           yFract="-0.00056754"
                           z3="8.49327"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34902"
                           xFract="0.75225355"
                           y3="2.11669"
                           yFract="0.25079265"
                           z3="4.30207"
                           zFract="0.19361251"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.26614"
                           xFract="0.74243365"
                           y3="2.20634"
                           yFract="0.26141469"
                           z3="8.41669"
                           zFract="0.37878893"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.61">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.11134"
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                           xFract="0.2500"
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                           yFract="0.0000"
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                           y3="6.31723"
                           yFract="0.74848697"
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                           zFract="0.28794239"/>
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                           y3="0.01512"
                           yFract="0.00179147"
                           z3="4.2306"
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                           y3="0.0000"
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                           y3="4.21734"
                           yFract="0.49968483"
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                           y3="2.1100"
                           yFract="0.2500"
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                           y3="4.18503"
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                           xFract="0.0000"
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                           yFract="0.2419218"
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                           y3="2.1100"
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                           xFract="0.75242299"
                           y3="2.1760"
                           yFract="0.25781991"
                           z3="6.37201"
                           zFract="0.28676913"/>
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                           y3="4.2200"
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                           y3="4.19659"
                           yFract="0.4972263"
                           z3="8.57313"
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                           xFract="0.5000"
                           y3="6.3300"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
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                     <bond atomRefs2="a37 a70" order="S"/>
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                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
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                     <bond atomRefs2="a40 a79" order="S"/>
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                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" 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.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.05201"
                           xFract="0.00616232"
                           y3="4.1141"
                           yFract="0.48745261"
                           z3="10.25085"
                           zFract="0.46133438"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00074"
                           xFract="-0.00008768"
                           y3="2.1349"
                           yFract="0.25295024"
                           z3="4.24897"
                           zFract="0.19122277"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22686"
                           xFract="0.5008128"
                           y3="2.12525"
                           yFract="0.25180687"
                           z3="8.45085"
                           zFract="0.38032628"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20792"
                           xFract="0.49856872"
                           y3="6.32576"
                           yFract="0.74949763"
                           z3="4.24377"
                           zFract="0.19098875"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01377"
                           xFract="0.00163152"
                           y3="4.25509"
                           yFract="0.50415758"
                           z3="6.36314"
                           zFract="0.28636994"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09119"
                           xFract="0.24777133"
                           y3="8.42857"
                           yFract="0.99864573"
                           z3="4.2559"
                           zFract="0.19153465"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07608"
                           xFract="0.24598104"
                           y3="6.32159"
                           yFract="0.74900355"
                           z3="6.39734"
                           zFract="0.28790909"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3421"
                           xFract="0.75143365"
                           y3="0.01433"
                           yFract="0.00169787"
                           z3="4.23119"
                           zFract="0.19042259"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02152"
                           xFract="0.00254976"
                           y3="0.09759"
                           yFract="0.0115628"
                           z3="6.37779"
                           zFract="0.28702925"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34808"
                           xFract="0.75214218"
                           y3="4.21695"
                           yFract="0.49963863"
                           z3="4.20729"
                           zFract="0.18934698"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11187"
                           xFract="0.25022156"
                           y3="4.18386"
                           yFract="0.49571801"
                           z3="8.50897"
                           zFract="0.38294194"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20257"
                           xFract="0.49793483"
                           y3="6.32797"
                           yFract="0.74975948"
                           z3="8.41832"
                           zFract="0.37886229"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01504"
                           xFract="0.00178199"
                           y3="2.04071"
                           yFract="0.24179028"
                           z3="8.74876"
                           zFract="0.39373357"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26934"
                           xFract="0.50584597"
                           y3="4.21598"
                           yFract="0.4995237"
                           z3="6.41493"
                           zFract="0.28870072"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33742"
                           xFract="0.75087915"
                           y3="6.30294"
                           yFract="0.74679384"
                           z3="6.32504"
                           zFract="0.28465527"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11271"
                           xFract="0.25032109"
                           y3="2.10381"
                           yFract="0.24926659"
                           z3="6.42791"
                           zFract="0.28928488"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1017"
                           xFract="0.24901659"
                           y3="0.01647"
                           yFract="0.00195142"
                           z3="8.63739"
                           zFract="0.38872142"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3516"
                           xFract="0.75255924"
                           y3="2.17489"
                           yFract="0.25768839"
                           z3="6.37118"
                           zFract="0.28673177"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.24396"
                           xFract="0.73980569"
                           y3="4.19749"
                           yFract="0.49733294"
                           z3="8.56946"
                           zFract="0.38566427"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21244"
                           xFract="0.49910427"
                           y3="2.11882"
                           yFract="0.25104502"
                           z3="4.21842"
                           zFract="0.18984788"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01143"
                           xFract="-0.00135427"
                           y3="6.38664"
                           yFract="0.7567109"
                           z3="8.50982"
                           zFract="0.3829802"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12348"
                           xFract="0.25159716"
                           y3="4.21552"
                           yFract="0.49946919"
                           z3="4.27094"
                           zFract="0.19221152"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19213"
                           xFract="0.49669787"
                           y3="0.00488"
                           yFract="0.0005782"
                           z3="6.34771"
                           zFract="0.28567552"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01186"
                           xFract="0.00140521"
                           y3="6.33532"
                           yFract="0.75063033"
                           z3="4.22346"
                           zFract="0.19007471"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3039"
                           xFract="0.74690758"
                           y3="0.04587"
                           yFract="0.00543483"
                           z3="8.42735"
                           zFract="0.37926868"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.08809"
                           xFract="0.0104372"
                           y3="2.31527"
                           yFract="0.27432109"
                           z3="6.28527"
                           zFract="0.28286544"/>
                     <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="2.06651"
                           xFract="0.24484716"
                           y3="8.26224"
                           yFract="0.97893839"
                           z3="6.26996"
                           zFract="0.28217642"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.43592"
                           xFract="0.99951659"
                           y3="0.03201"
                           yFract="0.00379265"
                           z3="4.26284"
                           zFract="0.19184698"/>
                     <atom elementType="O"
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                           x3="8.33994"
                           xFract="0.98814455"
                           y3="0.06064"
                           yFract="0.00718483"
                           z3="8.46939"
                           zFract="0.38116067"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24863389"
                           y3="2.0825"
                           yFract="0.24674171"
                           z3="4.34494"
                           zFract="0.19554185"/>
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                           xFract="0.25965521"
                           y3="2.05412"
                           yFract="0.24337915"
                           z3="8.47539"
                           zFract="0.38143069"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49229858"
                           y3="2.14853"
                           yFract="0.25456517"
                           z3="6.38713"
                           zFract="0.28744959"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7552737"
                           y3="8.39244"
                           yFract="0.99436493"
                           z3="6.29697"
                           zFract="0.28339199"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50146327"
                           y3="8.43265"
                           yFract="0.99912915"
                           z3="4.20758"
                           zFract="0.18936004"/>
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                           xFract="0.50897038"
                           y3="-0.00052"
                           yFract="-0.00006161"
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                           zFract="0.38224302"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" 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.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.07291"
                           xFract="0.00863863"
                           y3="4.10624"
                           yFract="0.48652133"
                           z3="10.27454"
                           zFract="0.46240054"/>
                     <atom elementType="Ni"
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                           x3="-0.00014"
                           xFract="-0.00001659"
                           y3="2.13541"
                           yFract="0.25301066"
                           z3="4.25036"
                           zFract="0.19128533"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22549"
                           xFract="0.50065047"
                           y3="2.12894"
                           yFract="0.25224408"
                           z3="8.45544"
                           zFract="0.38053285"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2087"
                           xFract="0.49866114"
                           y3="6.32518"
                           yFract="0.74942891"
                           z3="4.24419"
                           zFract="0.19100765"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01552"
                           xFract="0.00183886"
                           y3="4.2503"
                           yFract="0.50359005"
                           z3="6.36831"
                           zFract="0.28660261"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08968"
                           xFract="0.24759242"
                           y3="8.42897"
                           yFract="0.99869313"
                           z3="4.2574"
                           zFract="0.19160216"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07108"
                           xFract="0.24538863"
                           y3="6.32915"
                           yFract="0.74989929"
                           z3="6.3999"
                           zFract="0.2880243"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34178"
                           xFract="0.75139573"
                           y3="0.01423"
                           yFract="0.00168602"
                           z3="4.23339"
                           zFract="0.1905216"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0218"
                           xFract="0.00258294"
                           y3="0.09718"
                           yFract="0.01151422"
                           z3="6.38061"
                           zFract="0.28715617"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34696"
                           xFract="0.75200948"
                           y3="4.21695"
                           yFract="0.49963863"
                           z3="4.20769"
                           zFract="0.18936499"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10838"
                           xFract="0.24980806"
                           y3="4.18223"
                           yFract="0.49552488"
                           z3="8.51121"
                           zFract="0.38304275"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20214"
                           xFract="0.49788389"
                           y3="6.32921"
                           yFract="0.7499064"
                           z3="8.42279"
                           zFract="0.37906346"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01766"
                           xFract="0.00209242"
                           y3="2.04106"
                           yFract="0.24183175"
                           z3="8.75963"
                           zFract="0.39422277"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2696"
                           xFract="0.50587678"
                           y3="4.21669"
                           yFract="0.49960782"
                           z3="6.41466"
                           zFract="0.28868857"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33794"
                           xFract="0.75094076"
                           y3="6.30371"
                           yFract="0.74688507"
                           z3="6.32943"
                           zFract="0.28485284"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11168"
                           xFract="0.25019905"
                           y3="2.10336"
                           yFract="0.24921327"
                           z3="6.43225"
                           zFract="0.2894802"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10182"
                           xFract="0.24903081"
                           y3="0.01475"
                           yFract="0.00174763"
                           z3="8.64699"
                           zFract="0.38915347"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35218"
                           xFract="0.75262796"
                           y3="2.1742"
                           yFract="0.25760664"
                           z3="6.37564"
                           zFract="0.28693249"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.25115"
                           xFract="0.74065758"
                           y3="4.19988"
                           yFract="0.49761611"
                           z3="8.5775"
                           zFract="0.3860261"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21219"
                           xFract="0.49907464"
                           y3="2.11961"
                           yFract="0.25113863"
                           z3="4.22061"
                           zFract="0.18994644"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01139"
                           xFract="-0.00134953"
                           y3="6.3888"
                           yFract="0.75696682"
                           z3="8.51681"
                           zFract="0.38329478"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12384"
                           xFract="0.25163981"
                           y3="4.21643"
                           yFract="0.49957701"
                           z3="4.27334"
                           zFract="0.19231953"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19043"
                           xFract="0.49649645"
                           y3="0.00423"
                           yFract="0.00050118"
                           z3="6.34999"
                           zFract="0.28577813"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01265"
                           xFract="0.00149882"
                           y3="6.33644"
                           yFract="0.75076303"
                           z3="4.22619"
                           zFract="0.19019757"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.30673"
                           xFract="0.74724289"
                           y3="0.04464"
                           yFract="0.0052891"
                           z3="8.43223"
                           zFract="0.3794883"/>
                     <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="0.08726"
                           xFract="0.01033886"
                           y3="2.31643"
                           yFract="0.27445853"
                           z3="6.28584"
                           zFract="0.28289109"/>
                     <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="2.06762"
                           xFract="0.24497867"
                           y3="8.25931"
                           yFract="0.97859123"
                           z3="6.26921"
                           zFract="0.28214266"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.43415"
                           xFract="0.99930687"
                           y3="0.0329"
                           yFract="0.0038981"
                           z3="4.2641"
                           zFract="0.19190369"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.33752"
                           xFract="0.98785782"
                           y3="0.0629"
                           yFract="0.00745261"
                           z3="8.47297"
                           zFract="0.38132178"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.09911"
                           xFract="0.24870972"
                           y3="2.08416"
                           yFract="0.24693839"
                           z3="4.34601"
                           zFract="0.19559001"/>
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                           x3="2.19254"
                           xFract="0.25977962"
                           y3="2.05208"
                           yFract="0.24313744"
                           z3="8.48029"
                           zFract="0.38165122"/>
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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="4.15396"
                           xFract="0.49217536"
                           y3="2.14788"
                           yFract="0.25448815"
                           z3="6.3918"
                           zFract="0.28765977"/>
                     <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="6.37291"
                           xFract="0.75508412"
                           y3="8.39191"
                           yFract="0.99430213"
                           z3="6.30115"
                           zFract="0.28358011"/>
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                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" 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.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.08849"
                           xFract="0.0104846"
                           y3="4.10011"
                           yFract="0.48579502"
                           z3="10.29612"
                           zFract="0.46337174"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00003"
                           xFract="0.00000355"
                           y3="2.13645"
                           yFract="0.25313389"
                           z3="4.25101"
                           zFract="0.19131458"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2253"
                           xFract="0.50062796"
                           y3="2.13224"
                           yFract="0.25263507"
                           z3="8.45857"
                           zFract="0.38067372"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20934"
                           xFract="0.49873697"
                           y3="6.32596"
                           yFract="0.74952133"
                           z3="4.24522"
                           zFract="0.19105401"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00774"
                           xFract="0.00091706"
                           y3="4.24822"
                           yFract="0.5033436"
                           z3="6.37094"
                           zFract="0.28672097"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08991"
                           xFract="0.24761967"
                           y3="8.4291"
                           yFract="0.99870853"
                           z3="4.25722"
                           zFract="0.19159406"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07301"
                           xFract="0.2456173"
                           y3="6.3263"
                           yFract="0.74956161"
                           z3="6.4021"
                           zFract="0.28812331"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3402"
                           xFract="0.75120853"
                           y3="0.01365"
                           yFract="0.0016173"
                           z3="4.23584"
                           zFract="0.19063186"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02209"
                           xFract="0.0026173"
                           y3="0.09696"
                           yFract="0.01148815"
                           z3="6.3821"
                           zFract="0.28722322"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34604"
                           xFract="0.75190047"
                           y3="4.21708"
                           yFract="0.49965403"
                           z3="4.20874"
                           zFract="0.18941224"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10838"
                           xFract="0.24980806"
                           y3="4.18074"
                           yFract="0.49534834"
                           z3="8.5119"
                           zFract="0.38307381"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20194"
                           xFract="0.49786019"
                           y3="6.32972"
                           yFract="0.74996682"
                           z3="8.42752"
                           zFract="0.37927633"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02027"
                           xFract="0.00240166"
                           y3="2.04065"
                           yFract="0.24178318"
                           z3="8.77018"
                           zFract="0.39469757"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26878"
                           xFract="0.50577962"
                           y3="4.21812"
                           yFract="0.49977725"
                           z3="6.41426"
                           zFract="0.28867057"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33729"
                           xFract="0.75086374"
                           y3="6.30309"
                           yFract="0.74681161"
                           z3="6.33355"
                           zFract="0.28503825"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11035"
                           xFract="0.25004147"
                           y3="2.10231"
                           yFract="0.24908886"
                           z3="6.43449"
                           zFract="0.28958101"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10274"
                           xFract="0.24913981"
                           y3="0.0140"
                           yFract="0.00165877"
                           z3="8.65621"
                           zFract="0.38956841"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35311"
                           xFract="0.75273815"
                           y3="2.17337"
                           yFract="0.25750829"
                           z3="6.37985"
                           zFract="0.28712196"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.25555"
                           xFract="0.74117891"
                           y3="4.20152"
                           yFract="0.49781043"
                           z3="8.58275"
                           zFract="0.38626238"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="4.21236"
                           xFract="0.49909479"
                           y3="2.11981"
                           yFract="0.25116232"
                           z3="4.22197"
                           zFract="0.19000765"/>
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                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="-0.01261"
                           xFract="-0.00149408"
                           y3="6.3921"
                           yFract="0.75735782"
                           z3="8.52212"
                           zFract="0.38353375"/>
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                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.12385"
                           xFract="0.251641"
                           y3="4.21788"
                           yFract="0.49974882"
                           z3="4.27612"
                           zFract="0.19244464"/>
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                           xFract="0.49640284"
                           y3="0.00467"
                           yFract="0.00055332"
                           z3="6.35451"
                           zFract="0.28598155"/>
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                           xFract="0.0015237"
                           y3="6.33616"
                           yFract="0.75072986"
                           z3="4.22775"
                           zFract="0.19026778"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30962"
                           xFract="0.74758531"
                           y3="0.04417"
                           yFract="0.00523341"
                           z3="8.43755"
                           zFract="0.37972772"/>
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                           xFract="0.0000"
                           y3="2.1100"
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                           xFract="0.01025"
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                           yFract="0.27446445"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.24506161"
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                     <bond atomRefs2="a36 a59" 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.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.09395"
                           xFract="0.01113152"
                           y3="4.09796"
                           yFract="0.48554028"
                           z3="10.30369"
                           zFract="0.46371242"/>
                     <atom elementType="Ni"
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                           x3="0.00009"
                           xFract="0.00001066"
                           y3="2.13681"
                           yFract="0.25317654"
                           z3="4.25123"
                           zFract="0.19132448"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22524"
                           xFract="0.50062085"
                           y3="2.13339"
                           yFract="0.25277133"
                           z3="8.45966"
                           zFract="0.38072277"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20957"
                           xFract="0.49876422"
                           y3="6.32623"
                           yFract="0.74955332"
                           z3="4.24558"
                           zFract="0.19107021"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00501"
                           xFract="0.0005936"
                           y3="4.24749"
                           yFract="0.50325711"
                           z3="6.37186"
                           zFract="0.28676238"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.0900"
                           xFract="0.24763033"
                           y3="8.42915"
                           yFract="0.99871445"
                           z3="4.25716"
                           zFract="0.19159136"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07368"
                           xFract="0.24569668"
                           y3="6.32529"
                           yFract="0.74944194"
                           z3="6.40287"
                           zFract="0.28815797"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33965"
                           xFract="0.75114336"
                           y3="0.01345"
                           yFract="0.0015936"
                           z3="4.23671"
                           zFract="0.19067102"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0222"
                           xFract="0.00263033"
                           y3="0.09689"
                           yFract="0.01147986"
                           z3="6.38263"
                           zFract="0.28724707"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34572"
                           xFract="0.75186256"
                           y3="4.21712"
                           yFract="0.49965877"
                           z3="4.2091"
                           zFract="0.18942844"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10838"
                           xFract="0.24980806"
                           y3="4.18022"
                           yFract="0.49528673"
                           z3="8.51214"
                           zFract="0.38308461"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20187"
                           xFract="0.4978519"
                           y3="6.3299"
                           yFract="0.74998815"
                           z3="8.42918"
                           zFract="0.37935104"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02119"
                           xFract="0.00251066"
                           y3="2.04051"
                           yFract="0.24176659"
                           z3="8.77388"
                           zFract="0.39486409"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2685"
                           xFract="0.50574645"
                           y3="4.21862"
                           yFract="0.49983649"
                           z3="6.41412"
                           zFract="0.28866427"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33707"
                           xFract="0.75083768"
                           y3="6.30287"
                           yFract="0.74678555"
                           z3="6.3350"
                           zFract="0.28510351"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10988"
                           xFract="0.24998578"
                           y3="2.10194"
                           yFract="0.24904502"
                           z3="6.43528"
                           zFract="0.28961656"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10307"
                           xFract="0.24917891"
                           y3="0.01374"
                           yFract="0.00162796"
                           z3="8.65945"
                           zFract="0.38971422"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35343"
                           xFract="0.75277607"
                           y3="2.17308"
                           yFract="0.25747393"
                           z3="6.38133"
                           zFract="0.28718857"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.25709"
                           xFract="0.74136137"
                           y3="4.20209"
                           yFract="0.49787796"
                           z3="8.5846"
                           zFract="0.38634563"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21242"
                           xFract="0.4991019"
                           y3="2.11988"
                           yFract="0.25117062"
                           z3="4.22245"
                           zFract="0.19002925"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01304"
                           xFract="-0.00154502"
                           y3="6.39326"
                           yFract="0.75749526"
                           z3="8.52398"
                           zFract="0.38361746"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12385"
                           xFract="0.251641"
                           y3="4.21839"
                           yFract="0.49980924"
                           z3="4.2771"
                           zFract="0.19248875"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18936"
                           xFract="0.49636967"
                           y3="0.00482"
                           yFract="0.00057109"
                           z3="6.35609"
                           zFract="0.28605266"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01293"
                           xFract="0.00153199"
                           y3="6.33606"
                           yFract="0.75071801"
                           z3="4.2283"
                           zFract="0.19029253"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31064"
                           xFract="0.74770616"
                           y3="0.0440"
                           yFract="0.00521327"
                           z3="8.43942"
                           zFract="0.37981188"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.08625"
                           xFract="0.01021919"
                           y3="2.3165"
                           yFract="0.27446682"
                           z3="6.2864"
                           zFract="0.28291629"/>
                     <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="2.06857"
                           xFract="0.24509123"
                           y3="8.26097"
                           yFract="0.97878791"
                           z3="6.26721"
                           zFract="0.28205266"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43221"
                           xFract="0.99907701"
                           y3="0.03361"
                           yFract="0.00398223"
                           z3="4.26545"
                           zFract="0.19196445"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.33503"
                           xFract="0.9875628"
                           y3="0.06564"
                           yFract="0.00777725"
                           z3="8.47515"
                           zFract="0.38141989"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.09957"
                           xFract="0.24876422"
                           y3="2.08548"
                           yFract="0.24709479"
                           z3="4.34564"
                           zFract="0.19557336"/>
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                           xFract="0.25976896"
                           y3="2.04959"
                           yFract="0.24284242"
                           z3="8.48411"
                           zFract="0.38182313"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" 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.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.1009"
                           xFract="0.01195498"
                           y3="4.09471"
                           yFract="0.48515521"
                           z3="10.31524"
                           zFract="0.46423222"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00052"
                           xFract="-0.00006161"
                           y3="2.13716"
                           yFract="0.25321801"
                           z3="4.25114"
                           zFract="0.19132043"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22694"
                           xFract="0.50082227"
                           y3="2.13313"
                           yFract="0.25274052"
                           z3="8.4606"
                           zFract="0.38076508"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20942"
                           xFract="0.49874645"
                           y3="6.32818"
                           yFract="0.74978436"
                           z3="4.24684"
                           zFract="0.19112691"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00784"
                           xFract="0.00092891"
                           y3="4.25347"
                           yFract="0.50396564"
                           z3="6.37324"
                           zFract="0.28682448"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09097"
                           xFract="0.24774526"
                           y3="8.42924"
                           yFract="0.99872512"
                           z3="4.2563"
                           zFract="0.19155266"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07321"
                           xFract="0.245641"
                           y3="6.32346"
                           yFract="0.74922512"
                           z3="6.40324"
                           zFract="0.28817462"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33845"
                           xFract="0.75100118"
                           y3="0.01274"
                           yFract="0.00150948"
                           z3="4.23847"
                           zFract="0.19075023"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02243"
                           xFract="0.00265758"
                           y3="0.09635"
                           yFract="0.01141588"
                           z3="6.38243"
                           zFract="0.28723807"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34566"
                           xFract="0.75185545"
                           y3="4.21749"
                           yFract="0.49970261"
                           z3="4.20994"
                           zFract="0.18946625"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10965"
                           xFract="0.24995853"
                           y3="4.18024"
                           yFract="0.4952891"
                           z3="8.51227"
                           zFract="0.38309046"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20208"
                           xFract="0.49787678"
                           y3="6.32875"
                           yFract="0.7498519"
                           z3="8.43307"
                           zFract="0.3795261"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02276"
                           xFract="0.00269668"
                           y3="2.04053"
                           yFract="0.24176896"
                           z3="8.78159"
                           zFract="0.39521107"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26737"
                           xFract="0.50561256"
                           y3="4.21923"
                           yFract="0.49990877"
                           z3="6.41598"
                           zFract="0.28874797"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33555"
                           xFract="0.75065758"
                           y3="6.30239"
                           yFract="0.74672867"
                           z3="6.33705"
                           zFract="0.28519577"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10891"
                           xFract="0.24987085"
                           y3="2.10105"
                           yFract="0.24893957"
                           z3="6.43454"
                           zFract="0.28958326"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10479"
                           xFract="0.2493827"
                           y3="0.01383"
                           yFract="0.00163863"
                           z3="8.66356"
                           zFract="0.38989919"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35291"
                           xFract="0.75271445"
                           y3="2.17233"
                           yFract="0.25738507"
                           z3="6.3840"
                           zFract="0.28730873"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.25767"
                           xFract="0.74143009"
                           y3="4.20139"
                           yFract="0.49779502"
                           z3="8.58673"
                           zFract="0.38644149"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21267"
                           xFract="0.49913152"
                           y3="2.11962"
                           yFract="0.25113981"
                           z3="4.22311"
                           zFract="0.19005896"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01288"
                           xFract="-0.00152607"
                           y3="6.39469"
                           yFract="0.75766469"
                           z3="8.52488"
                           zFract="0.38365797"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12254"
                           xFract="0.25148578"
                           y3="4.2188"
                           yFract="0.49985782"
                           z3="4.27818"
                           zFract="0.19253735"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18947"
                           xFract="0.4963827"
                           y3="0.00638"
                           yFract="0.00075592"
                           z3="6.3615"
                           zFract="0.28629613"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01205"
                           xFract="0.00142773"
                           y3="6.33497"
                           yFract="0.75058886"
                           z3="4.22847"
                           zFract="0.19030018"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.30685"
                           xFract="0.74725711"
                           y3="0.04554"
                           yFract="0.00539573"
                           z3="8.44271"
                           zFract="0.37995995"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.08514"
                           xFract="0.01008768"
                           y3="2.31479"
                           yFract="0.27426422"
                           z3="6.2869"
                           zFract="0.28293879"/>
                     <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="2.06823"
                           xFract="0.24505095"
                           y3="8.26246"
                           yFract="0.97896445"
                           z3="6.26776"
                           zFract="0.28207741"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.4320"
                           xFract="0.99905213"
                           y3="0.03386"
                           yFract="0.00401185"
                           z3="4.26595"
                           zFract="0.19198695"/>
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                           id="a48"
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                           xFract="0.98777725"
                           y3="0.06718"
                           yFract="0.00795972"
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                           zFract="0.38144014"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.01212559"
                           y3="4.09398"
                           yFract="0.48506872"
                           z3="10.31599"
                           zFract="0.46426598"/>
                     <atom elementType="Ni"
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                           x3="-0.00069"
                           xFract="-0.00008175"
                           y3="2.13718"
                           yFract="0.25322038"
                           z3="4.25117"
                           zFract="0.19132178"/>
                     <atom elementType="Ni"
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                           x3="4.22727"
                           xFract="0.50086137"
                           y3="2.13303"
                           yFract="0.25272867"
                           z3="8.46076"
                           zFract="0.38077228"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20938"
                           xFract="0.49874171"
                           y3="6.32856"
                           yFract="0.74982938"
                           z3="4.24712"
                           zFract="0.19113951"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00818"
                           xFract="0.00096919"
                           y3="4.25444"
                           yFract="0.50408057"
                           z3="6.37351"
                           zFract="0.28683663"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09117"
                           xFract="0.24776896"
                           y3="8.42926"
                           yFract="0.99872749"
                           z3="4.25618"
                           zFract="0.19154725"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07303"
                           xFract="0.24561967"
                           y3="6.32341"
                           yFract="0.74921919"
                           z3="6.40328"
                           zFract="0.28817642"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33823"
                           xFract="0.75097512"
                           y3="0.0126"
                           yFract="0.00149289"
                           z3="4.23882"
                           zFract="0.19076598"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02246"
                           xFract="0.00266114"
                           y3="0.09628"
                           yFract="0.01140758"
                           z3="6.3824"
                           zFract="0.28723672"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34565"
                           xFract="0.75185427"
                           y3="4.21754"
                           yFract="0.49970853"
                           z3="4.21014"
                           zFract="0.18947525"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10994"
                           xFract="0.24999289"
                           y3="4.18025"
                           yFract="0.49529028"
                           z3="8.51235"
                           zFract="0.38309406"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20216"
                           xFract="0.49788626"
                           y3="6.32845"
                           yFract="0.74981635"
                           z3="8.43384"
                           zFract="0.37956076"/>
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                           id="a22"
                           x3="0.02311"
                           xFract="0.00273815"
                           y3="2.04047"
                           yFract="0.24176185"
                           z3="8.78312"
                           zFract="0.39527993"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26716"
                           xFract="0.50558768"
                           y3="4.21933"
                           yFract="0.49992062"
                           z3="6.4164"
                           zFract="0.28876688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33519"
                           xFract="0.75061493"
                           y3="6.30225"
                           yFract="0.74671209"
                           z3="6.33745"
                           zFract="0.28521377"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10865"
                           xFract="0.24984005"
                           y3="2.10085"
                           yFract="0.24891588"
                           z3="6.43432"
                           zFract="0.28957336"/>
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                           id="a27"
                           x3="2.10512"
                           xFract="0.2494218"
                           y3="0.01389"
                           yFract="0.00164573"
                           z3="8.66423"
                           zFract="0.38992934"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="6.35284"
                           xFract="0.75270616"
                           y3="2.17224"
                           yFract="0.25737441"
                           z3="6.38448"
                           zFract="0.28733033"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="6.25772"
                           xFract="0.74143602"
                           y3="4.20126"
                           yFract="0.49777962"
                           z3="8.58709"
                           zFract="0.3864577"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="4.21273"
                           xFract="0.49913863"
                           y3="2.11958"
                           yFract="0.25113507"
                           z3="4.22324"
                           zFract="0.19006481"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="-0.01285"
                           xFract="-0.00152251"
                           y3="6.39497"
                           yFract="0.75769787"
                           z3="8.52498"
                           zFract="0.38366247"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.12228"
                           xFract="0.25145498"
                           y3="4.21882"
                           yFract="0.49986019"
                           z3="4.27831"
                           zFract="0.1925432"/>
                     <atom elementType="Zn"
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                           xFract="0.49638152"
                           y3="0.00671"
                           yFract="0.00079502"
                           z3="6.36262"
                           zFract="0.28634653"/>
                     <atom elementType="Zn"
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                           xFract="0.00140166"
                           y3="6.33477"
                           yFract="0.75056517"
                           z3="4.22845"
                           zFract="0.19029928"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30625"
                           xFract="0.74718602"
                           y3="0.04593"
                           yFract="0.00544194"
                           z3="8.44335"
                           zFract="0.37998875"/>
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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="0.08492"
                           xFract="0.01006161"
                           y3="2.31462"
                           yFract="0.27424408"
                           z3="6.28701"
                           zFract="0.28294374"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.0682"
                           xFract="0.24504739"
                           y3="8.26264"
                           yFract="0.97898578"
                           z3="6.26793"
                           zFract="0.28208506"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99905095"
                           y3="0.03386"
                           yFract="0.00401185"
                           z3="4.26602"
                           zFract="0.1919901"/>
                     <atom elementType="O"
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                           x3="8.33716"
                           xFract="0.98781517"
                           y3="0.06754"
                           yFract="0.00800237"
                           z3="8.47568"
                           zFract="0.38144374"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" 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.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.10596"
                           xFract="0.0125545"
                           y3="4.09215"
                           yFract="0.4848519"
                           z3="10.31786"
                           zFract="0.46435014"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00112"
                           xFract="-0.0001327"
                           y3="2.13723"
                           yFract="0.2532263"
                           z3="4.25125"
                           zFract="0.19132538"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22811"
                           xFract="0.5009609"
                           y3="2.13279"
                           yFract="0.25270024"
                           z3="8.46118"
                           zFract="0.38079118"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20927"
                           xFract="0.49872867"
                           y3="6.32952"
                           yFract="0.74994313"
                           z3="4.24783"
                           zFract="0.19117147"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00905"
                           xFract="0.00107227"
                           y3="4.25688"
                           yFract="0.50436967"
                           z3="6.37419"
                           zFract="0.28686724"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09168"
                           xFract="0.24782938"
                           y3="8.42932"
                           yFract="0.9987346"
                           z3="4.25587"
                           zFract="0.1915333"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07257"
                           xFract="0.24556517"
                           y3="6.32327"
                           yFract="0.74920261"
                           z3="6.40337"
                           zFract="0.28818047"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33767"
                           xFract="0.75090877"
                           y3="0.01224"
                           yFract="0.00145024"
                           z3="4.23969"
                           zFract="0.19080513"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02254"
                           xFract="0.00267062"
                           y3="0.0961"
                           yFract="0.01138626"
                           z3="6.38233"
                           zFract="0.28723357"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34564"
                           xFract="0.75185308"
                           y3="4.21768"
                           yFract="0.49972512"
                           z3="4.21067"
                           zFract="0.1894991"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11068"
                           xFract="0.25008057"
                           y3="4.18027"
                           yFract="0.49529265"
                           z3="8.51255"
                           zFract="0.38310306"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20237"
                           xFract="0.49791114"
                           y3="6.3277"
                           yFract="0.74972749"
                           z3="8.43578"
                           zFract="0.37964806"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02398"
                           xFract="0.00284123"
                           y3="2.04031"
                           yFract="0.24174289"
                           z3="8.7870"
                           zFract="0.39545455"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26664"
                           xFract="0.50552607"
                           y3="4.21958"
                           yFract="0.49995024"
                           z3="6.41748"
                           zFract="0.28881548"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33428"
                           xFract="0.75050711"
                           y3="6.3019"
                           yFract="0.74667062"
                           z3="6.33847"
                           zFract="0.28525968"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10801"
                           xFract="0.24976422"
                           y3="2.10035"
                           yFract="0.24885664"
                           z3="6.43378"
                           zFract="0.28954905"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10596"
                           xFract="0.24952133"
                           y3="0.01404"
                           yFract="0.00166351"
                           z3="8.66591"
                           zFract="0.39000495"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35267"
                           xFract="0.75268602"
                           y3="2.17201"
                           yFract="0.25734716"
                           z3="6.38571"
                           zFract="0.28738569"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.25783"
                           xFract="0.74144905"
                           y3="4.20092"
                           yFract="0.49773934"
                           z3="8.58801"
                           zFract="0.3864991"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21288"
                           xFract="0.4991564"
                           y3="2.11948"
                           yFract="0.25112322"
                           z3="4.22355"
                           zFract="0.19007876"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01277"
                           xFract="-0.00151303"
                           y3="6.39567"
                           yFract="0.75778081"
                           z3="8.52522"
                           zFract="0.38367327"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12161"
                           xFract="0.25137559"
                           y3="4.21888"
                           yFract="0.4998673"
                           z3="4.27863"
                           zFract="0.19255761"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18942"
                           xFract="0.49637678"
                           y3="0.00753"
                           yFract="0.00089218"
                           z3="6.36543"
                           zFract="0.286473"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01128"
                           xFract="0.00133649"
                           y3="6.33426"
                           yFract="0.75050474"
                           z3="4.22839"
                           zFract="0.19029658"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.30474"
                           xFract="0.74700711"
                           y3="0.04691"
                           yFract="0.00555806"
                           z3="8.44498"
                           zFract="0.38006211"/>
                     <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="0.08436"
                           xFract="0.00999526"
                           y3="2.31418"
                           yFract="0.27419194"
                           z3="6.28727"
                           zFract="0.28295545"/>
                     <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="2.06815"
                           xFract="0.24504147"
                           y3="8.2631"
                           yFract="0.97904028"
                           z3="6.26838"
                           zFract="0.28210531"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43198"
                           xFract="0.99904976"
                           y3="0.03386"
                           yFract="0.00401185"
                           z3="4.2662"
                           zFract="0.1919982"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.33797"
                           xFract="0.98791114"
                           y3="0.06845"
                           yFract="0.00811019"
                           z3="8.4759"
                           zFract="0.38145365"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24876659"
                           y3="2.0850"
                           yFract="0.24703791"
                           z3="4.34462"
                           zFract="0.19552745"/>
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                           xFract="0.25974052"
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                           yFract="0.24255687"
                           z3="8.48346"
                           zFract="0.38179388"/>
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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="0.49182464"
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                           yFract="0.25476659"
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                           zFract="0.2880117"/>
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                           y3="0.0000"
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                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.10644"
                           xFract="0.01261137"
                           y3="4.09187"
                           yFract="0.48481872"
                           z3="10.3181"
                           zFract="0.46436094"/>
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                           x3="-0.00125"
                           xFract="-0.0001481"
                           y3="2.13714"
                           yFract="0.25321564"
                           z3="4.25138"
                           zFract="0.19133123"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22816"
                           xFract="0.50096682"
                           y3="2.13278"
                           yFract="0.25269905"
                           z3="8.46128"
                           zFract="0.38079568"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20925"
                           xFract="0.4987263"
                           y3="6.32959"
                           yFract="0.74995142"
                           z3="4.24801"
                           zFract="0.19117957"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00851"
                           xFract="0.00100829"
                           y3="4.25651"
                           yFract="0.50432583"
                           z3="6.37431"
                           zFract="0.28687264"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09173"
                           xFract="0.24783531"
                           y3="8.42934"
                           yFract="0.99873697"
                           z3="4.25596"
                           zFract="0.19153735"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07245"
                           xFract="0.24555095"
                           y3="6.32376"
                           yFract="0.74926066"
                           z3="6.40337"
                           zFract="0.28818047"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33764"
                           xFract="0.75090521"
                           y3="0.01219"
                           yFract="0.00144431"
                           z3="4.23984"
                           zFract="0.19081188"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02251"
                           xFract="0.00266706"
                           y3="0.09618"
                           yFract="0.01139573"
                           z3="6.3824"
                           zFract="0.28723672"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34562"
                           xFract="0.75185071"
                           y3="4.21765"
                           yFract="0.49972156"
                           z3="4.21085"
                           zFract="0.1895072"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11072"
                           xFract="0.25008531"
                           y3="4.18021"
                           yFract="0.49528555"
                           z3="8.51275"
                           zFract="0.38311206"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20246"
                           xFract="0.4979218"
                           y3="6.32751"
                           yFract="0.74970498"
                           z3="8.43604"
                           zFract="0.37965977"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02422"
                           xFract="0.00286967"
                           y3="2.0402"
                           yFract="0.24172986"
                           z3="8.78764"
                           zFract="0.39548335"/>
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                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26659"
                           xFract="0.50552014"
                           y3="4.21959"
                           yFract="0.49995142"
                           z3="6.41767"
                           zFract="0.28882403"/>
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                           id="a25"
                           x3="6.33407"
                           xFract="0.75048223"
                           y3="6.30177"
                           yFract="0.74665521"
                           z3="6.33867"
                           zFract="0.28526868"/>
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                           id="a26"
                           x3="2.1078"
                           xFract="0.24973934"
                           y3="2.10025"
                           yFract="0.24884479"
                           z3="6.43365"
                           zFract="0.2895432"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10602"
                           xFract="0.24952844"
                           y3="0.01412"
                           yFract="0.00167299"
                           z3="8.66595"
                           zFract="0.39000675"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35276"
                           xFract="0.75269668"
                           y3="2.17209"
                           yFract="0.25735664"
                           z3="6.38583"
                           zFract="0.28739109"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.25783"
                           xFract="0.74144905"
                           y3="4.20095"
                           yFract="0.49774289"
                           z3="8.5881"
                           zFract="0.38650315"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21292"
                           xFract="0.49916114"
                           y3="2.1195"
                           yFract="0.25112559"
                           z3="4.22361"
                           zFract="0.19008146"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="-0.01282"
                           xFract="-0.00151896"
                           y3="6.39581"
                           yFract="0.75779739"
                           z3="8.52522"
                           zFract="0.38367327"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.12156"
                           xFract="0.25136967"
                           y3="4.21881"
                           yFract="0.499859"
                           z3="4.27856"
                           zFract="0.19255446"/>
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                           xFract="0.49636493"
                           y3="0.00766"
                           yFract="0.00090758"
                           z3="6.36589"
                           zFract="0.2864937"/>
                     <atom elementType="Zn"
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                           xFract="0.00132109"
                           y3="6.33425"
                           yFract="0.75050355"
                           z3="4.2283"
                           zFract="0.19029253"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.30514"
                           xFract="0.7470545"
                           y3="0.04715"
                           yFract="0.00558649"
                           z3="8.44525"
                           zFract="0.38007426"/>
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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="0.08428"
                           xFract="0.00998578"
                           y3="2.31452"
                           yFract="0.27423223"
                           z3="6.28731"
                           zFract="0.28295725"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.06826"
                           xFract="0.2450545"
                           y3="8.26294"
                           yFract="0.97902133"
                           z3="6.26851"
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                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.11072"
                           xFract="0.01311848"
                           y3="4.08938"
                           yFract="0.4845237"
                           z3="10.32027"
                           zFract="0.4644586"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00239"
                           xFract="-0.00028318"
                           y3="2.13638"
                           yFract="0.25312559"
                           z3="4.25251"
                           zFract="0.19138209"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22863"
                           xFract="0.50102251"
                           y3="2.13266"
                           yFract="0.25268483"
                           z3="8.46222"
                           zFract="0.38083798"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20905"
                           xFract="0.49870261"
                           y3="6.33017"
                           yFract="0.75002014"
                           z3="4.24964"
                           zFract="0.19125293"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00363"
                           xFract="0.00043009"
                           y3="4.25319"
                           yFract="0.50393246"
                           z3="6.37541"
                           zFract="0.28692214"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09226"
                           xFract="0.2478981"
                           y3="8.42946"
                           yFract="0.99875118"
                           z3="4.25673"
                           zFract="0.19157201"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.0714"
                           xFract="0.24542654"
                           y3="6.32815"
                           yFract="0.74978081"
                           z3="6.40338"
                           zFract="0.28818092"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33732"
                           xFract="0.7508673"
                           y3="0.01175"
                           yFract="0.00139218"
                           z3="4.24117"
                           zFract="0.19087174"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02219"
                           xFract="0.00262915"
                           y3="0.09682"
                           yFract="0.01147156"
                           z3="6.38306"
                           zFract="0.28726643"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34543"
                           xFract="0.7518282"
                           y3="4.21736"
                           yFract="0.4996872"
                           z3="4.21243"
                           zFract="0.18957831"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11113"
                           xFract="0.25013389"
                           y3="4.17969"
                           yFract="0.49522393"
                           z3="8.51456"
                           zFract="0.38319352"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20334"
                           xFract="0.49802607"
                           y3="6.32584"
                           yFract="0.74950711"
                           z3="8.43843"
                           zFract="0.37976733"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02629"
                           xFract="0.00311493"
                           y3="2.03919"
                           yFract="0.24161019"
                           z3="8.79338"
                           zFract="0.39574167"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2662"
                           xFract="0.50547393"
                           y3="4.21962"
                           yFract="0.49995498"
                           z3="6.41936"
                           zFract="0.28890009"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3322"
                           xFract="0.75026066"
                           y3="6.30057"
                           yFract="0.74651303"
                           z3="6.34046"
                           zFract="0.28534923"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10592"
                           xFract="0.24951659"
                           y3="2.09941"
                           yFract="0.24874526"
                           z3="6.4325"
                           zFract="0.28949145"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10654"
                           xFract="0.24959005"
                           y3="0.01486"
                           yFract="0.00176066"
                           z3="8.66632"
                           zFract="0.3900234"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35354"
                           xFract="0.7527891"
                           y3="2.17281"
                           yFract="0.25744194"
                           z3="6.3869"
                           zFract="0.28743924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.25776"
                           xFract="0.74144076"
                           y3="4.20125"
                           yFract="0.49777844"
                           z3="8.5889"
                           zFract="0.38653915"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21326"
                           xFract="0.49920142"
                           y3="2.11968"
                           yFract="0.25114692"
                           z3="4.22414"
                           zFract="0.19010531"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01322"
                           xFract="-0.00156635"
                           y3="6.3971"
                           yFract="0.75795024"
                           z3="8.52523"
                           zFract="0.38367372"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1211"
                           xFract="0.25131517"
                           y3="4.21814"
                           yFract="0.49977962"
                           z3="4.27793"
                           zFract="0.1925261"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18844"
                           xFract="0.49626066"
                           y3="0.00878"
                           yFract="0.00104028"
                           z3="6.37002"
                           zFract="0.28667957"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00998"
                           xFract="0.00118246"
                           y3="6.33414"
                           yFract="0.75049052"
                           z3="4.22755"
                           zFract="0.19025878"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.30876"
                           xFract="0.74748341"
                           y3="0.04936"
                           yFract="0.00584834"
                           z3="8.44762"
                           zFract="0.38018092"/>
                     <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="0.08352"
                           xFract="0.00989573"
                           y3="2.3176"
                           yFract="0.27459716"
                           z3="6.28766"
                           zFract="0.282973"/>
                     <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="2.06928"
                           xFract="0.24517536"
                           y3="8.26154"
                           yFract="0.97885545"
                           z3="6.26963"
                           zFract="0.28216157"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43237"
                           xFract="0.99909597"
                           y3="0.03296"
                           yFract="0.00390521"
                           z3="4.26608"
                           zFract="0.1919928"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.33689"
                           xFract="0.98778318"
                           y3="0.07048"
                           yFract="0.00835071"
                           z3="8.47633"
                           zFract="0.381473"/>
                     <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="2.09956"
                           xFract="0.24876303"
                           y3="2.08473"
                           yFract="0.24700592"
                           z3="4.34407"
                           zFract="0.1955027"/>
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                           xFract="0.26004028"
                           y3="2.04558"
                           yFract="0.2423673"
                           z3="8.48125"
                           zFract="0.38169442"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49182227"
                           y3="2.15144"
                           yFract="0.25490995"
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                           zFract="0.28804815"/>
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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="0.75478199"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           yFract="0.26274763"
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                           xFract="0.01458412"
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                           yFract="0.73814929"
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                           zFract="0.28770882"/>
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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="0.22509005"
                           y3="4.37109"
                           yFract="0.51790166"
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                           zFract="0.29123042"/>
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                           xFract="0.0000"
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                           xFract="0.2500"
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                           xFract="0.252141"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <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="0.01320261"
                           y3="4.08892"
                           yFract="0.48446919"
                           z3="10.32173"
                           zFract="0.4645243"/>
                     <atom elementType="Ni"
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                           x3="-0.00257"
                           xFract="-0.0003045"
                           y3="2.13621"
                           yFract="0.25310545"
                           z3="4.25269"
                           zFract="0.19139019"/>
                     <atom elementType="Ni"
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                           x3="4.22873"
                           xFract="0.50103436"
                           y3="2.13265"
                           yFract="0.25268365"
                           z3="8.46243"
                           zFract="0.38084743"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20898"
                           xFract="0.49869431"
                           y3="6.33012"
                           yFract="0.75001422"
                           z3="4.25002"
                           zFract="0.19127003"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00373"
                           xFract="0.00044194"
                           y3="4.25276"
                           yFract="0.50388152"
                           z3="6.37576"
                           zFract="0.28693789"/>
                     <atom elementType="Ni"
                           id="a8"
                           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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09234"
                           xFract="0.24790758"
                           y3="8.42946"
                           yFract="0.99875118"
                           z3="4.25697"
                           zFract="0.19158281"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07126"
                           xFract="0.24540995"
                           y3="6.32816"
                           yFract="0.74978199"
                           z3="6.40352"
                           zFract="0.28818722"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33726"
                           xFract="0.75086019"
                           y3="0.01164"
                           yFract="0.00137915"
                           z3="4.24145"
                           zFract="0.19088434"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02202"
                           xFract="0.002609"
                           y3="0.09694"
                           yFract="0.01148578"
                           z3="6.38322"
                           zFract="0.28727363"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34536"
                           xFract="0.75181991"
                           y3="4.21728"
                           yFract="0.49967773"
                           z3="4.21266"
                           zFract="0.18958866"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11115"
                           xFract="0.25013626"
                           y3="4.17956"
                           yFract="0.49520853"
                           z3="8.51492"
                           zFract="0.38320972"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="4.2036"
                           xFract="0.49805687"
                           y3="6.3256"
                           yFract="0.74947867"
                           z3="8.43885"
                           zFract="0.37978623"/>
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                           x3="0.02685"
                           xFract="0.00318128"
                           y3="2.0389"
                           yFract="0.24157583"
                           z3="8.79464"
                           zFract="0.39579838"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="4.26597"
                           xFract="0.50544668"
                           y3="4.21964"
                           yFract="0.49995735"
                           z3="6.41964"
                           zFract="0.28891269"/>
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                           xFract="0.75022275"
                           y3="6.30039"
                           yFract="0.74649171"
                           z3="6.34086"
                           zFract="0.28536724"/>
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                           xFract="0.24948104"
                           y3="2.09943"
                           yFract="0.24874763"
                           z3="6.43226"
                           zFract="0.28948065"/>
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                           x3="2.10663"
                           xFract="0.24960071"
                           y3="0.0150"
                           yFract="0.00177725"
                           z3="8.66622"
                           zFract="0.3900189"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="6.35364"
                           xFract="0.75280095"
                           y3="2.17294"
                           yFract="0.25745735"
                           z3="6.38711"
                           zFract="0.28744869"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.25778"
                           xFract="0.74144313"
                           y3="4.20131"
                           yFract="0.49778555"
                           z3="8.58908"
                           zFract="0.38654725"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21332"
                           xFract="0.49920853"
                           y3="2.1197"
                           yFract="0.25114929"
                           z3="4.22426"
                           zFract="0.19011071"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="-0.01327"
                           xFract="-0.00157227"
                           y3="6.39732"
                           yFract="0.7579763"
                           z3="8.52513"
                           zFract="0.38366922"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.25130924"
                           y3="4.21803"
                           yFract="0.49976659"
                           z3="4.27789"
                           zFract="0.1925243"/>
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                           xFract="0.49624763"
                           y3="0.0090"
                           yFract="0.00106635"
                           z3="6.37085"
                           zFract="0.28671692"/>
                     <atom elementType="Zn"
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                           xFract="0.0011564"
                           y3="6.33416"
                           yFract="0.75049289"
                           z3="4.22746"
                           zFract="0.19025473"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="6.30961"
                           xFract="0.74758412"
                           y3="0.04988"
                           yFract="0.00590995"
                           z3="8.44807"
                           zFract="0.38020117"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a81" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.11328"
                           xFract="0.0134218"
                           y3="4.08769"
                           yFract="0.48432346"
                           z3="10.32391"
                           zFract="0.46462241"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.0029"
                           xFract="-0.0003436"
                           y3="2.1358"
                           yFract="0.25305687"
                           z3="4.25306"
                           zFract="0.19140684"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22901"
                           xFract="0.50106754"
                           y3="2.13263"
                           yFract="0.25268128"
                           z3="8.46298"
                           zFract="0.38087219"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2088"
                           xFract="0.49867299"
                           y3="6.3299"
                           yFract="0.74998815"
                           z3="4.25089"
                           zFract="0.19130918"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00494"
                           xFract="0.00058531"
                           y3="4.25231"
                           yFract="0.5038282"
                           z3="6.37671"
                           zFract="0.28698065"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.0925"
                           xFract="0.24792654"
                           y3="8.42943"
                           yFract="0.99874763"
                           z3="4.2576"
                           zFract="0.19161116"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07105"
                           xFract="0.24538507"
                           y3="6.32737"
                           yFract="0.74968839"
                           z3="6.40396"
                           zFract="0.28820702"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33706"
                           xFract="0.75083649"
                           y3="0.01134"
                           yFract="0.0013436"
                           z3="4.24218"
                           zFract="0.19091719"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02152"
                           xFract="0.00254976"
                           y3="0.09715"
                           yFract="0.01151066"
                           z3="6.38363"
                           zFract="0.28729208"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34516"
                           xFract="0.75179621"
                           y3="4.21712"
                           yFract="0.49965877"
                           z3="4.21317"
                           zFract="0.18961161"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11126"
                           xFract="0.25014929"
                           y3="4.17922"
                           yFract="0.49516825"
                           z3="8.51571"
                           zFract="0.38324527"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2043"
                           xFract="0.49813981"
                           y3="6.32522"
                           yFract="0.74943365"
                           z3="8.43977"
                           zFract="0.37982763"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02834"
                           xFract="0.00335782"
                           y3="2.03812"
                           yFract="0.24148341"
                           z3="8.79782"
                           zFract="0.39594149"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2653"
                           xFract="0.5053673"
                           y3="4.2197"
                           yFract="0.49996445"
                           z3="6.42027"
                           zFract="0.28894104"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33121"
                           xFract="0.75014336"
                           y3="6.30007"
                           yFract="0.74645379"
                           z3="6.34184"
                           zFract="0.28541134"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10506"
                           xFract="0.24941469"
                           y3="2.09964"
                           yFract="0.24877251"
                           z3="6.43171"
                           zFract="0.2894559"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10683"
                           xFract="0.24962441"
                           y3="0.01531"
                           yFract="0.00181398"
                           z3="8.66582"
                           zFract="0.3900009"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35379"
                           xFract="0.75281872"
                           y3="2.17324"
                           yFract="0.25749289"
                           z3="6.38768"
                           zFract="0.28747435"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.25787"
                           xFract="0.74145379"
                           y3="4.20139"
                           yFract="0.49779502"
                           z3="8.58957"
                           zFract="0.38656931"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21345"
                           xFract="0.49922393"
                           y3="2.11969"
                           yFract="0.2511481"
                           z3="4.22461"
                           zFract="0.19012646"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01333"
                           xFract="-0.00157938"
                           y3="6.39781"
                           yFract="0.75803436"
                           z3="8.52478"
                           zFract="0.38365347"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12095"
                           xFract="0.25129739"
                           y3="4.21783"
                           yFract="0.49974289"
                           z3="4.27792"
                           zFract="0.19252565"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18817"
                           xFract="0.49622867"
                           y3="0.00948"
                           yFract="0.00112322"
                           z3="6.37288"
                           zFract="0.28680828"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0093"
                           xFract="0.0011019"
                           y3="6.33424"
                           yFract="0.75050237"
                           z3="4.22735"
                           zFract="0.19024977"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31149"
                           xFract="0.74780687"
                           y3="0.05119"
                           yFract="0.00606517"
                           z3="8.44916"
                           zFract="0.38025023"/>
                     <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="0.08214"
                           xFract="0.00973223"
                           y3="2.3191"
                           yFract="0.27477488"
                           z3="6.28774"
                           zFract="0.2829766"/>
                     <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="2.06975"
                           xFract="0.24523104"
                           y3="8.26205"
                           yFract="0.97891588"
                           z3="6.27033"
                           zFract="0.28219307"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43268"
                           xFract="0.9991327"
                           y3="0.03251"
                           yFract="0.0038519"
                           z3="4.26622"
                           zFract="0.1919991"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.33621"
                           xFract="0.98770261"
                           y3="0.07235"
                           yFract="0.00857227"
                           z3="8.47676"
                           zFract="0.38149235"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24872275"
                           y3="2.08442"
                           yFract="0.24696919"
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                           zFract="0.1954937"/>
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                           xFract="0.260359"
                           y3="2.04434"
                           yFract="0.24222038"
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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="0.49184834"
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                           yFract="0.25497749"
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                           zFract="0.28806661"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.75468128"
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                           y3="0.0000"
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                           yFract="0.99943839"
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                           xFract="0.75164929"
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                           yFract="0.25070498"
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                           xFract="0.74247986"
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                           yFract="0.26281991"
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                           xFract="0.0000"
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                           xFract="0.01462204"
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                           yFract="0.73833649"
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                           zFract="0.28769892"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="1.89882"
                           xFract="0.22497867"
                           y3="4.37139"
                           yFract="0.5179372"
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                           xFract="0.0000"
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                           yFract="0.47502607"
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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.81">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.01374171"
                           y3="4.08582"
                           yFract="0.4841019"
                           z3="10.32457"
                           zFract="0.46465212"/>
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                           xFract="-0.00037559"
                           y3="2.13526"
                           yFract="0.25299289"
                           z3="4.25342"
                           zFract="0.19142304"/>
                     <atom elementType="Ni"
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                           x3="4.2295"
                           xFract="0.50112559"
                           y3="2.13258"
                           yFract="0.25267536"
                           z3="8.46375"
                           zFract="0.38090684"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20854"
                           xFract="0.49864218"
                           y3="6.32942"
                           yFract="0.74993128"
                           z3="4.25198"
                           zFract="0.19135824"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00816"
                           xFract="0.00096682"
                           y3="4.25272"
                           yFract="0.50387678"
                           z3="6.37816"
                           zFract="0.2870459"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09266"
                           xFract="0.2479455"
                           y3="8.42932"
                           yFract="0.9987346"
                           z3="4.25855"
                           zFract="0.19165392"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07101"
                           xFract="0.24538033"
                           y3="6.32491"
                           yFract="0.74939692"
                           z3="6.40477"
                           zFract="0.28824347"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33673"
                           xFract="0.75079739"
                           y3="0.01088"
                           yFract="0.0012891"
                           z3="4.24324"
                           zFract="0.1909649"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02072"
                           xFract="0.00245498"
                           y3="0.09735"
                           yFract="0.01153436"
                           z3="6.38422"
                           zFract="0.28731863"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34487"
                           xFract="0.75176185"
                           y3="4.21694"
                           yFract="0.49963744"
                           z3="4.21375"
                           zFract="0.18963771"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11153"
                           xFract="0.25018128"
                           y3="4.17869"
                           yFract="0.49510545"
                           z3="8.51665"
                           zFract="0.38328758"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="4.20537"
                           xFract="0.49826659"
                           y3="6.32501"
                           yFract="0.74940877"
                           z3="8.44087"
                           zFract="0.37987714"/>
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                           x3="0.03055"
                           xFract="0.00361967"
                           y3="2.0369"
                           yFract="0.24133886"
                           z3="8.80224"
                           zFract="0.39614041"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
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                           xFract="0.50523578"
                           y3="4.21981"
                           yFract="0.49997749"
                           z3="6.42103"
                           zFract="0.28897525"/>
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                           xFract="0.75006043"
                           y3="6.2998"
                           yFract="0.7464218"
                           z3="6.34317"
                           zFract="0.2854712"/>
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                           xFract="0.24935427"
                           y3="2.10021"
                           yFract="0.24884005"
                           z3="6.43103"
                           zFract="0.28942529"/>
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                           xFract="0.2496564"
                           y3="0.0157"
                           yFract="0.00186019"
                           z3="8.66503"
                           zFract="0.38996535"/>
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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="a29"
                           x3="6.35384"
                           xFract="0.75282464"
                           y3="2.17362"
                           yFract="0.25753791"
                           z3="6.38853"
                           zFract="0.2875126"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.25811"
                           xFract="0.74148223"
                           y3="4.20139"
                           yFract="0.49779502"
                           z3="8.5903"
                           zFract="0.38660216"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="4.2136"
                           xFract="0.49924171"
                           y3="2.1196"
                           yFract="0.25113744"
                           z3="4.22515"
                           zFract="0.19015077"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.01332"
                           xFract="-0.0015782"
                           y3="6.3984"
                           yFract="0.75810427"
                           z3="8.52411"
                           zFract="0.38362331"/>
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                           id="a36"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.25128673"
                           y3="4.21766"
                           yFract="0.49972275"
                           z3="4.27813"
                           zFract="0.1925351"/>
                     <atom elementType="Zn"
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                           xFract="0.49621919"
                           y3="0.01008"
                           yFract="0.00119431"
                           z3="6.37558"
                           zFract="0.28692979"/>
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                     <bond atomRefs2="a18 a51" order="S"/>
                     <bond atomRefs2="a18 a71" order="S"/>
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                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
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                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
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                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
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                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
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                     <bond atomRefs2="a26 a43" order="S"/>
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                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
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                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.11878"
                           xFract="0.01407346"
                           y3="4.08345"
                           yFract="0.48382109"
                           z3="10.32577"
                           zFract="0.46470612"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00302"
                           xFract="-0.00035782"
                           y3="2.13508"
                           yFract="0.25297156"
                           z3="4.25308"
                           zFract="0.19140774"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23132"
                           xFract="0.50134123"
                           y3="2.13243"
                           yFract="0.25265758"
                           z3="8.46457"
                           zFract="0.38094374"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20821"
                           xFract="0.49860308"
                           y3="6.32911"
                           yFract="0.74989455"
                           z3="4.2524"
                           zFract="0.19137714"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00578"
                           xFract="0.00068483"
                           y3="4.25722"
                           yFract="0.50440995"
                           z3="6.3792"
                           zFract="0.28709271"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09282"
                           xFract="0.24796445"
                           y3="8.42854"
                           yFract="0.99864218"
                           z3="4.25996"
                           zFract="0.19171737"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07166"
                           xFract="0.24545735"
                           y3="6.32479"
                           yFract="0.7493827"
                           z3="6.40591"
                           zFract="0.28829478"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3359"
                           xFract="0.75069905"
                           y3="0.01042"
                           yFract="0.0012346"
                           z3="4.24397"
                           zFract="0.19099775"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02034"
                           xFract="0.00240995"
                           y3="0.09711"
                           yFract="0.01150592"
                           z3="6.38447"
                           zFract="0.28732988"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34479"
                           xFract="0.75175237"
                           y3="4.21696"
                           yFract="0.49963981"
                           z3="4.21376"
                           zFract="0.18963816"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1131"
                           xFract="0.2503673"
                           y3="4.1782"
                           yFract="0.49504739"
                           z3="8.5176"
                           zFract="0.38333033"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20714"
                           xFract="0.4984763"
                           y3="6.32634"
                           yFract="0.74956635"
                           z3="8.44185"
                           zFract="0.37992124"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03382"
                           xFract="0.00400711"
                           y3="2.03503"
                           yFract="0.2411173"
                           z3="8.8072"
                           zFract="0.39636364"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26309"
                           xFract="0.50510545"
                           y3="4.22015"
                           yFract="0.50001777"
                           z3="6.42165"
                           zFract="0.28900315"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33098"
                           xFract="0.75011611"
                           y3="6.29976"
                           yFract="0.74641706"
                           z3="6.34442"
                           zFract="0.28552745"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1048"
                           xFract="0.24938389"
                           y3="2.10099"
                           yFract="0.24893246"
                           z3="6.43033"
                           zFract="0.28939379"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10784"
                           xFract="0.24974408"
                           y3="0.01569"
                           yFract="0.001859"
                           z3="8.66317"
                           zFract="0.38988164"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35332"
                           xFract="0.75276303"
                           y3="2.17449"
                           yFract="0.257641"
                           z3="6.38984"
                           zFract="0.28757156"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.25888"
                           xFract="0.74157346"
                           y3="4.20027"
                           yFract="0.49766232"
                           z3="8.5910"
                           zFract="0.38663366"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21374"
                           xFract="0.49925829"
                           y3="2.11892"
                           yFract="0.25105687"
                           z3="4.22569"
                           zFract="0.19017507"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01305"
                           xFract="-0.00154621"
                           y3="6.3989"
                           yFract="0.75816351"
                           z3="8.52285"
                           zFract="0.38356661"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12073"
                           xFract="0.25127133"
                           y3="4.21795"
                           yFract="0.49975711"
                           z3="4.27813"
                           zFract="0.1925351"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18831"
                           xFract="0.49624526"
                           y3="0.0103"
                           yFract="0.00122038"
                           z3="6.37801"
                           zFract="0.28703915"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00867"
                           xFract="0.00102725"
                           y3="6.33446"
                           yFract="0.75052844"
                           z3="4.22818"
                           zFract="0.19028713"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31273"
                           xFract="0.74795379"
                           y3="0.05506"
                           yFract="0.0065237"
                           z3="8.45242"
                           zFract="0.38039694"/>
                     <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="0.07862"
                           xFract="0.00931517"
                           y3="2.31898"
                           yFract="0.27476066"
                           z3="6.28801"
                           zFract="0.28298875"/>
                     <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="2.06949"
                           xFract="0.24520024"
                           y3="8.26427"
                           yFract="0.97917891"
                           z3="6.27203"
                           zFract="0.28226958"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99911019"
                           y3="0.03256"
                           yFract="0.00385782"
                           z3="4.26764"
                           zFract="0.19206301"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.98774052"
                           y3="0.07659"
                           yFract="0.00907464"
                           z3="8.47817"
                           zFract="0.38155581"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24857346"
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                           yFract="0.24693483"
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                           y3="2.04146"
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                           zFract="0.38141449"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.25503791"
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                           zFract="0.28810261"/>
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                           xFract="0.7500"
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                           yFract="0.0000"
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                           y3="8.3779"
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                           yFract="0.0000"
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                           xFract="0.75167299"
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                           xFract="0.74229502"
                           y3="2.22023"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.01460782"
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                           yFract="0.73855095"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="1.8978"
                           xFract="0.22485782"
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                           yFract="0.5180154"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.84">
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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="0.01416114"
                           y3="4.08281"
                           yFract="0.48374526"
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                           yFract="0.25296682"
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                           y3="2.13239"
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                           z3="8.46478"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           xFract="0.4985936"
                           y3="6.32903"
                           yFract="0.74988507"
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                           zFract="0.19138209"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.000609"
                           y3="4.25842"
                           yFract="0.50455213"
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                           zFract="0.28710486"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="8.42834"
                           yFract="0.99861848"
                           z3="4.26033"
                           zFract="0.19173402"/>
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                           xFract="0.24547749"
                           y3="6.32476"
                           yFract="0.74937915"
                           z3="6.40622"
                           zFract="0.28830873"/>
                     <atom elementType="Mg"
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                           x3="6.33569"
                           xFract="0.75067417"
                           y3="0.0103"
                           yFract="0.00122038"
                           z3="4.24416"
                           zFract="0.1910063"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.09704"
                           yFract="0.01149763"
                           z3="6.38454"
                           zFract="0.28733303"/>
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                           xFract="0.75175"
                           y3="4.21696"
                           yFract="0.49963981"
                           z3="4.21376"
                           zFract="0.18963816"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25041706"
                           y3="4.17807"
                           yFract="0.49503199"
                           z3="8.51786"
                           zFract="0.38334203"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="6.3267"
                           yFract="0.749609"
                           z3="8.44211"
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                           y3="2.03453"
                           yFract="0.24105806"
                           z3="8.80852"
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                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           y3="4.22024"
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                           z3="6.42181"
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                           yFract="0.74641588"
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                           zFract="0.2855423"/>
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                           y3="2.1012"
                           yFract="0.24895735"
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                           y3="0.01569"
                           yFract="0.001859"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.35319"
                           xFract="0.75274763"
                           y3="2.17472"
                           yFract="0.25766825"
                           z3="6.39019"
                           zFract="0.28758731"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.74159834"
                           y3="4.19997"
                           yFract="0.49762678"
                           z3="8.59119"
                           zFract="0.38664221"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49926303"
                           y3="2.11874"
                           yFract="0.25103555"
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                           zFract="0.19018182"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           z3="8.52251"
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                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
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                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
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                     <bond atomRefs2="a28 a59" order="S"/>
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                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
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                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.12003"
                           xFract="0.01422156"
                           y3="4.08218"
                           yFract="0.48367062"
                           z3="10.3280"
                           zFract="0.46480648"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00293"
                           xFract="-0.00034716"
                           y3="2.13513"
                           yFract="0.25297749"
                           z3="4.25301"
                           zFract="0.19140459"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23231"
                           xFract="0.50145853"
                           y3="2.13246"
                           yFract="0.25266114"
                           z3="8.4650"
                           zFract="0.3809631"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20808"
                           xFract="0.49858768"
                           y3="6.32903"
                           yFract="0.74988507"
                           z3="4.25249"
                           zFract="0.19138119"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00444"
                           xFract="0.00052607"
                           y3="4.25865"
                           yFract="0.50457938"
                           z3="6.37967"
                           zFract="0.28711386"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09281"
                           xFract="0.24796327"
                           y3="8.42822"
                           yFract="0.99860427"
                           z3="4.26055"
                           zFract="0.19174392"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07186"
                           xFract="0.24548104"
                           y3="6.32548"
                           yFract="0.74946445"
                           z3="6.40644"
                           zFract="0.28831863"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33547"
                           xFract="0.7506481"
                           y3="0.01027"
                           yFract="0.00121682"
                           z3="4.24433"
                           zFract="0.19101395"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.02013"
                           xFract="0.00238507"
                           y3="0.09718"
                           yFract="0.01151422"
                           z3="6.38463"
                           zFract="0.28733708"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34476"
                           xFract="0.75174882"
                           y3="4.21697"
                           yFract="0.499641"
                           z3="4.21368"
                           zFract="0.18963456"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11404"
                           xFract="0.25047867"
                           y3="4.17794"
                           yFract="0.49501659"
                           z3="8.51805"
                           zFract="0.38335059"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20815"
                           xFract="0.49859597"
                           y3="6.32704"
                           yFract="0.74964929"
                           z3="8.44246"
                           zFract="0.37994869"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03573"
                           xFract="0.00423341"
                           y3="2.03383"
                           yFract="0.24097512"
                           z3="8.80976"
                           zFract="0.39647885"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26262"
                           xFract="0.50504976"
                           y3="4.22036"
                           yFract="0.50004265"
                           z3="6.4221"
                           zFract="0.2890234"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33126"
                           xFract="0.75014929"
                           y3="6.29981"
                           yFract="0.74642299"
                           z3="6.34503"
                           zFract="0.28555491"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10482"
                           xFract="0.24938626"
                           y3="2.10148"
                           yFract="0.24899052"
                           z3="6.43001"
                           zFract="0.28937939"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10826"
                           xFract="0.24979384"
                           y3="0.01572"
                           yFract="0.00186256"
                           z3="8.66217"
                           zFract="0.38983663"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35316"
                           xFract="0.75274408"
                           y3="2.17497"
                           yFract="0.25769787"
                           z3="6.39058"
                           zFract="0.28760486"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.25942"
                           xFract="0.74163744"
                           y3="4.19966"
                           yFract="0.49759005"
                           z3="8.59139"
                           zFract="0.38665122"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21379"
                           xFract="0.49926422"
                           y3="2.11854"
                           yFract="0.25101185"
                           z3="4.22591"
                           zFract="0.19018497"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01297"
                           xFract="-0.00153673"
                           y3="6.39933"
                           yFract="0.75821445"
                           z3="8.52233"
                           zFract="0.3835432"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12057"
                           xFract="0.25125237"
                           y3="4.21813"
                           yFract="0.49977844"
                           z3="4.27817"
                           zFract="0.1925369"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18849"
                           xFract="0.49626659"
                           y3="0.01032"
                           yFract="0.00122275"
                           z3="6.37902"
                           zFract="0.28708461"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00864"
                           xFract="0.0010237"
                           y3="6.33446"
                           yFract="0.75052844"
                           z3="4.22855"
                           zFract="0.19030378"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31244"
                           xFract="0.74791943"
                           y3="0.05604"
                           yFract="0.00663981"
                           z3="8.4534"
                           zFract="0.38044104"/>
                     <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="0.0776"
                           xFract="0.00919431"
                           y3="2.31876"
                           yFract="0.2747346"
                           z3="6.2882"
                           zFract="0.2829973"/>
                     <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="2.06928"
                           xFract="0.24517536"
                           y3="8.26445"
                           yFract="0.97920024"
                           z3="6.27264"
                           zFract="0.28229703"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43207"
                           xFract="0.99906043"
                           y3="0.03271"
                           yFract="0.00387559"
                           z3="4.26826"
                           zFract="0.19209091"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.33675"
                           xFract="0.98776659"
                           y3="0.07752"
                           yFract="0.00918483"
                           z3="8.47852"
                           zFract="0.38157156"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24853791"
                           y3="2.08426"
                           yFract="0.24695024"
                           z3="4.34493"
                           zFract="0.1955414"/>
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                           xFract="0.26155806"
                           y3="2.0406"
                           yFract="0.24177725"
                           z3="8.47397"
                           zFract="0.38136679"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.15379"
                           xFract="0.49215521"
                           y3="2.15246"
                           yFract="0.25503081"
                           z3="6.40187"
                           zFract="0.28811296"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75445616"
                           y3="8.37693"
                           yFract="0.99252725"
                           z3="6.31846"
                           zFract="0.28435914"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50109123"
                           y3="8.43557"
                           yFract="0.99947512"
                           z3="4.21811"
                           zFract="0.18983393"/>
                     <atom elementType="O"
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                           x3="4.31149"
                           xFract="0.51084005"
                           y3="-0.00942"
                           yFract="-0.00111611"
                           z3="8.5328"
                           zFract="0.3840144"/>
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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="6.34406"
                           xFract="0.75166588"
                           y3="2.11629"
                           yFract="0.25074526"
                           z3="4.32312"
                           zFract="0.19455986"/>
                     <atom elementType="O"
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                           x3="6.26396"
                           xFract="0.74217536"
                           y3="2.22113"
                           yFract="0.26316706"
                           z3="8.4416"
                           zFract="0.37990999"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.87">
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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="2.13265"
                           yFract="0.25268365"
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                           xFract="0.2500"
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                           yFract="0.0000"
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                           y3="6.32666"
                           yFract="0.74960427"
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                           zFract="0.28832448"/>
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                           y3="0.01034"
                           yFract="0.00122512"
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                           y3="4.2170"
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                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.0000"
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                           z3="0.0000"
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                           yFract="0.74967062"
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                           yFract="0.00187678"
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                           xFract="0.7500"
                           y3="2.1100"
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                           y3="2.17522"
                           yFract="0.25772749"
                           z3="6.39099"
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                           xFract="0.5000"
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                           y3="4.19943"
                           yFract="0.4975628"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
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                     <bond atomRefs2="a37 a70" order="S"/>
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                     <bond atomRefs2="a38 a58" order="S"/>
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                     <bond atomRefs2="a40 a79" order="S"/>
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                     <bond atomRefs2="a41 a58" 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.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.1223"
                           xFract="0.01449052"
                           y3="4.07902"
                           yFract="0.48329621"
                           z3="10.32979"
                           zFract="0.46488704"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00284"
                           xFract="-0.00033649"
                           y3="2.13591"
                           yFract="0.25306991"
                           z3="4.25366"
                           zFract="0.19143384"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23406"
                           xFract="0.50166588"
                           y3="2.1331"
                           yFract="0.25273697"
                           z3="8.46593"
                           zFract="0.38100495"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20807"
                           xFract="0.49858649"
                           y3="6.32921"
                           yFract="0.7499064"
                           z3="4.25206"
                           zFract="0.19136184"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00326"
                           xFract="0.00038626"
                           y3="4.25575"
                           yFract="0.50423578"
                           z3="6.38002"
                           zFract="0.28712961"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09219"
                           xFract="0.24788981"
                           y3="8.42816"
                           yFract="0.99859716"
                           z3="4.26081"
                           zFract="0.19175563"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07132"
                           xFract="0.24541706"
                           y3="6.32959"
                           yFract="0.74995142"
                           z3="6.40689"
                           zFract="0.28833888"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33483"
                           xFract="0.75057227"
                           y3="0.01053"
                           yFract="0.00124763"
                           z3="4.24511"
                           zFract="0.19104905"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.01964"
                           xFract="0.00232701"
                           y3="0.09858"
                           yFract="0.01168009"
                           z3="6.38514"
                           zFract="0.28736004"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34467"
                           xFract="0.75173815"
                           y3="4.21707"
                           yFract="0.49965284"
                           z3="4.2134"
                           zFract="0.18962196"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11628"
                           xFract="0.25074408"
                           y3="4.17747"
                           yFract="0.4949609"
                           z3="8.51831"
                           zFract="0.38336229"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21019"
                           xFract="0.49883768"
                           y3="6.32768"
                           yFract="0.74972512"
                           z3="8.44402"
                           zFract="0.3800189"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03983"
                           xFract="0.00471919"
                           y3="2.03044"
                           yFract="0.24057346"
                           z3="8.81357"
                           zFract="0.39665032"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26244"
                           xFract="0.50502844"
                           y3="4.22082"
                           yFract="0.50009716"
                           z3="6.42372"
                           zFract="0.28909631"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33189"
                           xFract="0.75022393"
                           y3="6.30038"
                           yFract="0.74649052"
                           z3="6.34566"
                           zFract="0.28558326"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10432"
                           xFract="0.24932701"
                           y3="2.10268"
                           yFract="0.2491327"
                           z3="6.42992"
                           zFract="0.28937534"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10907"
                           xFract="0.24988981"
                           y3="0.01612"
                           yFract="0.00190995"
                           z3="8.66068"
                           zFract="0.38976958"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35348"
                           xFract="0.75278199"
                           y3="2.17584"
                           yFract="0.25780095"
                           z3="6.39201"
                           zFract="0.28766922"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.26131"
                           xFract="0.74186137"
                           y3="4.19888"
                           yFract="0.49749763"
                           z3="8.59225"
                           zFract="0.38668992"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21366"
                           xFract="0.49924882"
                           y3="2.11804"
                           yFract="0.25095261"
                           z3="4.22601"
                           zFract="0.19018947"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01316"
                           xFract="-0.00155924"
                           y3="6.4011"
                           yFract="0.75842417"
                           z3="8.52248"
                           zFract="0.38354995"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11987"
                           xFract="0.25116943"
                           y3="4.21854"
                           yFract="0.49982701"
                           z3="4.27862"
                           zFract="0.19255716"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18923"
                           xFract="0.49635427"
                           y3="0.00994"
                           yFract="0.00117773"
                           z3="6.37901"
                           zFract="0.28708416"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00869"
                           xFract="0.00102962"
                           y3="6.33436"
                           yFract="0.75051659"
                           z3="4.2288"
                           zFract="0.19031503"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31394"
                           xFract="0.74809716"
                           y3="0.05722"
                           yFract="0.00677962"
                           z3="8.45506"
                           zFract="0.38051575"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.07566"
                           xFract="0.00896445"
                           y3="2.3203"
                           yFract="0.27491706"
                           z3="6.28877"
                           zFract="0.28302295"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.06952"
                           xFract="0.24520379"
                           y3="8.26308"
                           yFract="0.97903791"
                           z3="6.27362"
                           zFract="0.28234113"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.9988981"
                           y3="0.03266"
                           yFract="0.00386967"
                           z3="4.26922"
                           zFract="0.19213411"/>
                     <atom elementType="O"
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                           xFract="0.98761967"
                           y3="0.07671"
                           yFract="0.00908886"
                           z3="8.47836"
                           zFract="0.38156436"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24859242"
                           y3="2.08486"
                           yFract="0.24702133"
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                           xFract="0.2621564"
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                           z3="8.47326"
                           zFract="0.38133483"/>
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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="0.4925154"
                           y3="2.15167"
                           yFract="0.2549372"
                           z3="6.4020"
                           zFract="0.28811881"/>
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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="0.75453199"
                           y3="8.3759"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50108412"
                           y3="8.43514"
                           yFract="0.99942417"
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                           zFract="0.18982853"/>
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                           xFract="0.51112796"
                           y3="-0.00993"
                           yFract="-0.00117654"
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                           x3="6.3300"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
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                     <bond atomRefs2="a38 a58" 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.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.12633"
                           xFract="0.01496801"
                           y3="4.07233"
                           yFract="0.48250355"
                           z3="10.3344"
                           zFract="0.46509451"/>
                     <atom elementType="Ni"
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                           x3="-0.0033"
                           xFract="-0.000391"
                           y3="2.13702"
                           yFract="0.25320142"
                           z3="4.25468"
                           zFract="0.19147975"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23664"
                           xFract="0.50197156"
                           y3="2.13401"
                           yFract="0.25284479"
                           z3="8.46748"
                           zFract="0.38107471"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20844"
                           xFract="0.49863033"
                           y3="6.32891"
                           yFract="0.74987085"
                           z3="4.25153"
                           zFract="0.19133798"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00392"
                           xFract="0.00046445"
                           y3="4.25518"
                           yFract="0.50416825"
                           z3="6.38094"
                           zFract="0.28717102"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09059"
                           xFract="0.24770024"
                           y3="8.42855"
                           yFract="0.99864336"
                           z3="4.2610"
                           zFract="0.19176418"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07114"
                           xFract="0.24539573"
                           y3="6.32712"
                           yFract="0.74965877"
                           z3="6.40771"
                           zFract="0.28837579"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3344"
                           xFract="0.75052133"
                           y3="0.01111"
                           yFract="0.00131635"
                           z3="4.24606"
                           zFract="0.19109181"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.01868"
                           xFract="0.00221327"
                           y3="0.10118"
                           yFract="0.01198815"
                           z3="6.38532"
                           zFract="0.28736814"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34371"
                           xFract="0.75162441"
                           y3="4.21742"
                           yFract="0.49969431"
                           z3="4.21319"
                           zFract="0.18961251"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11842"
                           xFract="0.25099763"
                           y3="4.17759"
                           yFract="0.49497512"
                           z3="8.51868"
                           zFract="0.38337894"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21343"
                           xFract="0.49922156"
                           y3="6.32754"
                           yFract="0.74970853"
                           z3="8.44672"
                           zFract="0.38014041"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04753"
                           xFract="0.00563152"
                           y3="2.02325"
                           yFract="0.23972156"
                           z3="8.82087"
                           zFract="0.39697885"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26264"
                           xFract="0.50505213"
                           y3="4.22142"
                           yFract="0.50016825"
                           z3="6.42625"
                           zFract="0.28921017"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33353"
                           xFract="0.75041825"
                           y3="6.30181"
                           yFract="0.74665995"
                           z3="6.34561"
                           zFract="0.28558101"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10528"
                           xFract="0.24944076"
                           y3="2.10429"
                           yFract="0.24932346"
                           z3="6.43068"
                           zFract="0.28940954"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11113"
                           xFract="0.25013389"
                           y3="0.0162"
                           yFract="0.00191943"
                           z3="8.6594"
                           zFract="0.38971197"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35339"
                           xFract="0.75277133"
                           y3="2.17714"
                           yFract="0.25795498"
                           z3="6.39406"
                           zFract="0.28776148"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.26585"
                           xFract="0.74239929"
                           y3="4.19904"
                           yFract="0.49751659"
                           z3="8.59388"
                           zFract="0.38676328"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21342"
                           xFract="0.49922038"
                           y3="2.11819"
                           yFract="0.25097038"
                           z3="4.22624"
                           zFract="0.19019982"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01216"
                           xFract="-0.00144076"
                           y3="6.40378"
                           yFract="0.75874171"
                           z3="8.52323"
                           zFract="0.38358371"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11901"
                           xFract="0.25106754"
                           y3="4.21948"
                           yFract="0.49993839"
                           z3="4.28008"
                           zFract="0.19262286"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.1914"
                           xFract="0.49661137"
                           y3="0.00931"
                           yFract="0.00110308"
                           z3="6.37811"
                           zFract="0.28704365"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00835"
                           xFract="0.00098934"
                           y3="6.33445"
                           yFract="0.75052725"
                           z3="4.2293"
                           zFract="0.19033753"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3164"
                           xFract="0.74838863"
                           y3="0.05921"
                           yFract="0.0070154"
                           z3="8.45706"
                           zFract="0.38060576"/>
                     <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="0.07183"
                           xFract="0.00851066"
                           y3="2.3215"
                           yFract="0.27505924"
                           z3="6.2902"
                           zFract="0.28308731"/>
                     <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="2.06974"
                           xFract="0.24522986"
                           y3="8.26457"
                           yFract="0.97921445"
                           z3="6.27436"
                           zFract="0.28237444"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42955"
                           xFract="0.99876185"
                           y3="0.03347"
                           yFract="0.00396564"
                           z3="4.27026"
                           zFract="0.19218092"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.33302"
                           xFract="0.98732464"
                           y3="0.07612"
                           yFract="0.00901896"
                           z3="8.47804"
                           zFract="0.38154995"/>
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                           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="2.0988"
                           xFract="0.24867299"
                           y3="2.08533"
                           yFract="0.24707701"
                           z3="4.34946"
                           zFract="0.19574527"/>
                     <atom elementType="O"
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                           x3="2.22061"
                           xFract="0.26310545"
                           y3="2.03716"
                           yFract="0.24136967"
                           z3="8.47216"
                           zFract="0.38128533"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.16226"
                           xFract="0.49315877"
                           y3="2.15046"
                           yFract="0.25479384"
                           z3="6.40252"
                           zFract="0.28814221"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.36955"
                           xFract="0.75468602"
                           y3="8.3746"
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                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" 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.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.12811"
                           xFract="0.01517891"
                           y3="4.06941"
                           yFract="0.48215758"
                           z3="10.33477"
                           zFract="0.46511116"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00356"
                           xFract="-0.0004218"
                           y3="2.13732"
                           yFract="0.25323697"
                           z3="4.25497"
                           zFract="0.1914928"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23739"
                           xFract="0.50206043"
                           y3="2.13424"
                           yFract="0.25287204"
                           z3="8.46792"
                           zFract="0.38109451"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2086"
                           xFract="0.49864929"
                           y3="6.32873"
                           yFract="0.74984953"
                           z3="4.25154"
                           zFract="0.19133843"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00353"
                           xFract="0.00041825"
                           y3="4.25635"
                           yFract="0.50430687"
                           z3="6.38137"
                           zFract="0.28719037"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09004"
                           xFract="0.24763507"
                           y3="8.42868"
                           yFract="0.99865877"
                           z3="4.26115"
                           zFract="0.19177093"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.07146"
                           xFract="0.24543365"
                           y3="6.32611"
                           yFract="0.7495391"
                           z3="6.4080"
                           zFract="0.28838884"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33436"
                           xFract="0.75051659"
                           y3="0.01131"
                           yFract="0.00134005"
                           z3="4.24619"
                           zFract="0.19109766"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.01853"
                           xFract="0.0021955"
                           y3="0.10205"
                           yFract="0.01209123"
                           z3="6.38519"
                           zFract="0.28736229"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34323"
                           xFract="0.75156754"
                           y3="4.21757"
                           yFract="0.49971209"
                           z3="4.2132"
                           zFract="0.18961296"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11887"
                           xFract="0.25105095"
                           y3="4.17777"
                           yFract="0.49499645"
                           z3="8.51897"
                           zFract="0.38339199"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2145"
                           xFract="0.49934834"
                           y3="6.32736"
                           yFract="0.7496872"
                           z3="8.44758"
                           zFract="0.38017912"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05039"
                           xFract="0.00597038"
                           y3="2.02045"
                           yFract="0.23938981"
                           z3="8.82385"
                           zFract="0.39711296"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26292"
                           xFract="0.50508531"
                           y3="4.22154"
                           yFract="0.50018246"
                           z3="6.42697"
                           zFract="0.28924257"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33422"
                           xFract="0.7505"
                           y3="6.30233"
                           yFract="0.74672156"
                           z3="6.34538"
                           zFract="0.28557066"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10602"
                           xFract="0.24952844"
                           y3="2.10458"
                           yFract="0.24935782"
                           z3="6.4311"
                           zFract="0.28942844"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1121"
                           xFract="0.25024882"
                           y3="0.01597"
                           yFract="0.00189218"
                           z3="8.6591"
                           zFract="0.38969847"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35317"
                           xFract="0.75274526"
                           y3="2.17766"
                           yFract="0.25801659"
                           z3="6.39468"
                           zFract="0.28778938"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.26777"
                           xFract="0.74262678"
                           y3="4.19926"
                           yFract="0.49754265"
                           z3="8.59444"
                           zFract="0.38678848"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21334"
                           xFract="0.4992109"
                           y3="2.1184"
                           yFract="0.25099526"
                           z3="4.22633"
                           zFract="0.19020387"/>
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                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01148"
                           xFract="-0.00136019"
                           y3="6.40458"
                           yFract="0.75883649"
                           z3="8.5235"
                           zFract="0.38359586"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11884"
                           xFract="0.25104739"
                           y3="4.21979"
                           yFract="0.49997512"
                           z3="4.28053"
                           zFract="0.19264311"/>
                     <atom elementType="Zn"
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                           x3="4.19216"
                           xFract="0.49670142"
                           y3="0.00902"
                           yFract="0.00106872"
                           z3="6.37774"
                           zFract="0.287027"/>
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                           id="a39"
                           x3="0.00813"
                           xFract="0.00096327"
                           y3="6.33458"
                           yFract="0.75054265"
                           z3="4.22949"
                           zFract="0.19034608"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31681"
                           xFract="0.7484372"
                           y3="0.05996"
                           yFract="0.00710427"
                           z3="8.45759"
                           zFract="0.38062961"/>
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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="0.00834834"
                           y3="2.32155"
                           yFract="0.27506517"
                           z3="6.29087"
                           zFract="0.28311746"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.24523104"
                           y3="8.26526"
                           yFract="0.97929621"
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                           zFract="0.28238299"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99874408"
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                           yFract="0.00401896"
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                           zFract="0.19219217"/>
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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.95">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.12722"
                           xFract="0.01507346"
                           y3="4.07087"
                           yFract="0.48233057"
                           z3="10.33458"
                           zFract="0.46510261"/>
                     <atom elementType="Ni"
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                           x3="-0.00343"
                           xFract="-0.0004064"
                           y3="2.13717"
                           yFract="0.25321919"
                           z3="4.25483"
                           zFract="0.1914865"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23702"
                           xFract="0.50201659"
                           y3="2.13413"
                           yFract="0.252859"
                           z3="8.4677"
                           zFract="0.38108461"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20852"
                           xFract="0.49863981"
                           y3="6.32882"
                           yFract="0.74986019"
                           z3="4.25154"
                           zFract="0.19133843"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00372"
                           xFract="0.00044076"
                           y3="4.25577"
                           yFract="0.50423815"
                           z3="6.38116"
                           zFract="0.28718092"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09031"
                           xFract="0.24766706"
                           y3="8.42862"
                           yFract="0.99865166"
                           z3="4.26108"
                           zFract="0.19176778"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.0713"
                           xFract="0.24541469"
                           y3="6.32662"
                           yFract="0.74959953"
                           z3="6.40786"
                           zFract="0.28838254"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33438"
                           xFract="0.75051896"
                           y3="0.01121"
                           yFract="0.0013282"
                           z3="4.24613"
                           zFract="0.19109496"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.01861"
                           xFract="0.00220498"
                           y3="0.10161"
                           yFract="0.0120391"
                           z3="6.38526"
                           zFract="0.28736544"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34347"
                           xFract="0.75159597"
                           y3="4.21749"
                           yFract="0.49970261"
                           z3="4.2132"
                           zFract="0.18961296"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11865"
                           xFract="0.25102488"
                           y3="4.17768"
                           yFract="0.49498578"
                           z3="8.51883"
                           zFract="0.38338569"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21397"
                           xFract="0.49928555"
                           y3="6.32745"
                           yFract="0.74969787"
                           z3="8.44715"
                           zFract="0.38015977"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04896"
                           xFract="0.00580095"
                           y3="2.02185"
                           yFract="0.23955569"
                           z3="8.82236"
                           zFract="0.3970459"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26278"
                           xFract="0.50506872"
                           y3="4.22148"
                           yFract="0.50017536"
                           z3="6.42661"
                           zFract="0.28922637"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33387"
                           xFract="0.75045853"
                           y3="6.30207"
                           yFract="0.74669076"
                           z3="6.34549"
                           zFract="0.28557561"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10565"
                           xFract="0.2494846"
                           y3="2.10444"
                           yFract="0.24934123"
                           z3="6.43089"
                           zFract="0.28941899"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11161"
                           xFract="0.25019076"
                           y3="0.01609"
                           yFract="0.0019064"
                           z3="8.65925"
                           zFract="0.38970522"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.35328"
                           xFract="0.75275829"
                           y3="2.1774"
                           yFract="0.25798578"
                           z3="6.39437"
                           zFract="0.28777543"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.26681"
                           xFract="0.74251303"
                           y3="4.19915"
                           yFract="0.49752962"
                           z3="8.59416"
                           zFract="0.38677588"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21338"
                           xFract="0.49921564"
                           y3="2.11829"
                           yFract="0.25098223"
                           z3="4.22628"
                           zFract="0.19020162"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01182"
                           xFract="-0.00140047"
                           y3="6.40418"
                           yFract="0.7587891"
                           z3="8.52336"
                           zFract="0.38358956"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11892"
                           xFract="0.25105687"
                           y3="4.21963"
                           yFract="0.49995616"
                           z3="4.2803"
                           zFract="0.19263276"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19178"
                           xFract="0.4966564"
                           y3="0.00916"
                           yFract="0.00108531"
                           z3="6.37792"
                           zFract="0.2870351"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00824"
                           xFract="0.0009763"
                           y3="6.33452"
                           yFract="0.75053555"
                           z3="4.22939"
                           zFract="0.19034158"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3166"
                           xFract="0.74841232"
                           y3="0.05958"
                           yFract="0.00705924"
                           z3="8.45733"
                           zFract="0.38061791"/>
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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="0.07114"
                           xFract="0.00842891"
                           y3="2.32153"
                           yFract="0.2750628"
                           z3="6.29054"
                           zFract="0.28310261"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.06975"
                           xFract="0.24523104"
                           y3="8.26492"
                           yFract="0.97925592"
                           z3="6.27445"
                           zFract="0.28237849"/>
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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="8.42948"
                           xFract="0.99875355"
                           y3="0.0337"
                           yFract="0.00399289"
                           z3="4.27038"
                           zFract="0.19218632"/>
                     <atom elementType="O"
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                           x3="8.33268"
                           xFract="0.98728436"
                           y3="0.07618"
                           yFract="0.00902607"
                           z3="8.47803"
                           zFract="0.3815495"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24867891"
                           y3="2.08542"
                           yFract="0.24708768"
                           z3="4.35005"
                           zFract="0.19577183"/>
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                           xFract="0.26328081"
                           y3="2.03683"
                           yFract="0.24133057"
                           z3="8.47192"
                           zFract="0.38127453"/>
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                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">0.000 0.002 0.008 0.008 0.000 -0.003 0.001 -0.005 0.008 0.001 0.007 0.001 -0.000 0.001 0.001 -0.000 0.002 0.000 0.002 0.000 0.004 0.004 0.005 -0.004 0.000 0.001 -0.000 -0.003 0.002 -0.004 -0.010 0.001 0.013 -0.003 0.001 0.005 0.004 -0.001 0.010 -0.003 0.003 0.010 0.003 0.012 0.006 0.011 0.014 -0.003 0.005 0.007 -0.002 0.004 0.008 0.006 -0.001 0.003 0.010 0.003 0.006 0.005 0.001 -0.000 0.002 -0.001 0.001 0.001 0.004 -0.001 0.001 0.015 0.004 0.007 0.009 -0.000 -0.003 -0.001 0.006 0.003 0.000 0.002 -0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">-0.000 0.006 0.009 0.007 -0.000 0.005 0.000 -0.007 0.010 0.005 -0.002 0.002 -0.000 0.003 0.001 -0.000 0.003 -0.002 0.003 0.001 0.004 0.005 0.005 -0.002 0.002 0.001 0.003 -0.004 -0.003 -0.005 -0.001 0.004 0.014 -0.001 0.000 0.004 0.005 0.002 0.011 -0.003 -0.003 0.161 0.037 0.165 0.092 0.141 0.163 -0.052 0.045 0.072 -0.101 0.078 0.091 0.088 -0.045 0.034 0.120 0.010 0.089 0.104 -0.053 0.006 0.007 0.011 0.003 -0.005 0.067 -0.025 -0.015 0.185 0.071 0.100 0.104 0.034 -0.080 -0.000 0.156 0.036 0.001 0.010 -0.091</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.506 1.260 1.229 1.519 -0.881 0.057 1.411 1.511 1.496 0.848 0.001 -0.000 0.001 0.000 -0.000 0.001 -0.001 0.001 0.000 0.001 -0.258 -0.374 0.367 -0.357 -0.327 -0.303 0.462 -0.133 0.410 -0.303 0.004 0.018 0.007 -0.002 0.000 0.006 0.007 0.013 -0.007 -0.011 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.000 1.514 1.277 1.243 1.519 -0.879 0.059 1.399 1.529 1.502 0.853 0.005 -0.000 0.006 0.002 -0.001 0.006 -0.003 0.006 0.002 0.008 -0.248 -0.364 0.361 -0.355 -0.324 -0.300 0.455 -0.134 0.401 -0.314 0.009 0.045 0.003 -0.001 0.009 0.015 0.008 0.034 -0.014 -0.011 0.171 0.041 0.178 0.098 0.152 0.177 -0.055 0.050 0.080 -0.104 0.082 0.099 0.094 -0.046 0.037 0.129 0.013 0.095 0.109 -0.053 0.006 0.009 0.010 0.004 -0.005 0.071 -0.026 -0.014 0.200 0.075 0.107 0.113 0.034 -0.083 -0.001 0.162 0.039 0.001 0.012 -0.094</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.215</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.894</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.180</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">11.289</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.69635905</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.68900410</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-427.69268158</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7268</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2699840E-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="0.12777"
                        xFract="0.01513863"
                        y3="4.06975"
                        yFract="0.48219787"
                        z3="10.33544"
                        zFract="0.46514131"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.00356"
                        xFract="-0.0004218"
                        y3="2.13722"
                        yFract="0.25322512"
                        z3="4.25486"
                        zFract="0.19148785"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.23716"
                        xFract="0.50203318"
                        y3="2.13416"
                        yFract="0.25286256"
                        z3="8.46774"
                        zFract="0.38108641"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.20857"
                        xFract="0.49864573"
                        y3="6.32874"
                        yFract="0.74985071"
                        z3="4.2517"
                        zFract="0.19134563"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.00313"
                        xFract="0.00037085"
                        y3="4.25688"
                        yFract="0.50436967"
                        z3="6.38136"
                        zFract="0.28718992"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.09021"
                        xFract="0.24765521"
                        y3="8.42865"
                        yFract="0.99865521"
                        z3="4.26119"
                        zFract="0.19177273"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="2.07165"
                        xFract="0.24545616"
                        y3="6.32659"
                        yFract="0.74959597"
                        z3="6.40793"
                        zFract="0.28838569"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.33444"
                        xFract="0.75052607"
                        y3="0.01127"
                        yFract="0.00133531"
                        z3="4.24598"
                        zFract="0.19108821"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.01874"
                        xFract="0.00222038"
                        y3="0.10184"
                        yFract="0.01206635"
                        z3="6.38509"
                        zFract="0.28735779"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="6.34326"
                        xFract="0.75157109"
                        y3="4.21754"
                        yFract="0.49970853"
                        z3="4.21324"
                        zFract="0.18961476"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.11852"
                        xFract="0.25100948"
                        y3="4.1778"
                        yFract="0.4950"
                        z3="8.51908"
                        zFract="0.38339694"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="4.21424"
                        xFract="0.49931754"
                        y3="6.32732"
                        yFract="0.74968246"
                        z3="8.4473"
                        zFract="0.38016652"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.04986"
                        xFract="0.00590758"
                        y3="2.02091"
                        yFract="0.23944431"
                        z3="8.82349"
                        zFract="0.39709676"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.26303"
                        xFract="0.50509834"
                        y3="4.22144"
                        yFract="0.50017062"
                        z3="6.42667"
                        zFract="0.28922907"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.33411"
                        xFract="0.75048697"
                        y3="6.30222"
                        yFract="0.74670853"
                        z3="6.34528"
                        zFract="0.28556616"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.10609"
                        xFract="0.24953673"
                        y3="2.10429"
                        yFract="0.24932346"
                        z3="6.43111"
                        zFract="0.28942889"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.11208"
                        xFract="0.25024645"
                        y3="0.0158"
                        yFract="0.00187204"
                        z3="8.65929"
                        zFract="0.38970702"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.35312"
                        xFract="0.75273934"
                        y3="2.17759"
                        yFract="0.25800829"
                        z3="6.39447"
                        zFract="0.28777993"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.2676"
                        xFract="0.74260664"
                        y3="4.19927"
                        yFract="0.49754384"
                        z3="8.59429"
                        zFract="0.38678173"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="4.21336"
                        xFract="0.49921327"
                        y3="2.11845"
                        yFract="0.25100118"
                        z3="4.22631"
                        zFract="0.19020297"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="-0.01139"
                        xFract="-0.00134953"
                        y3="6.40433"
                        yFract="0.75880687"
                        z3="8.52344"
                        zFract="0.38359316"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="2.11896"
                        xFract="0.25106161"
                        y3="4.21969"
                        yFract="0.49996327"
                        z3="4.28036"
                        zFract="0.19263546"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="4.19194"
                        xFract="0.49667536"
                        y3="0.00901"
                        yFract="0.00106754"
                        z3="6.37781"
                        zFract="0.28703015"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="0.00813"
                        xFract="0.00096327"
                        y3="6.33462"
                        yFract="0.75054739"
                        z3="4.22943"
                        zFract="0.19034338"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="6.31637"
                        xFract="0.74838507"
                        y3="0.05986"
                        yFract="0.00709242"
                        z3="8.45732"
                        zFract="0.38061746"/>
                  <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="0.07081"
                        xFract="0.00838981"
                        y3="2.32132"
                        yFract="0.27503791"
                        z3="6.29087"
                        zFract="0.28311746"/>
                  <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="2.06973"
                        xFract="0.24522867"
                        y3="8.26501"
                        yFract="0.97926659"
                        z3="6.27449"
                        zFract="0.28238029"/>
                  <atom elementType="O"
                        id="a46"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a47"
                        x3="8.42965"
                        xFract="0.9987737"
                        y3="0.03388"
                        yFract="0.00401422"
                        z3="4.27032"
                        zFract="0.19218362"/>
                  <atom elementType="O"
                        id="a48"
                        x3="8.33271"
                        xFract="0.98728791"
                        y3="0.07643"
                        yFract="0.00905569"
                        z3="8.47811"
                        zFract="0.38155311"/>
                  <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"
                        id="a50"
                        x3="2.09878"
                        xFract="0.24867062"
                        y3="2.08546"
                        yFract="0.24709242"
                        z3="4.35045"
                        zFract="0.19578983"/>
                  <atom elementType="O"
                        id="a51"
                        x3="2.22292"
                        xFract="0.26337915"
                        y3="2.03675"
                        yFract="0.24132109"
                        z3="8.47175"
                        zFract="0.38126688"/>
                  <atom elementType="O"
                        id="a52"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a53"
                        x3="4.16381"
                        xFract="0.49334242"
                        y3="2.15046"
                        yFract="0.25479384"
                        z3="6.40269"
                        zFract="0.28814986"/>
                  <atom elementType="O"
                        id="a54"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a55"
                        x3="6.3699"
                        xFract="0.75472749"
                        y3="8.3741"
                        yFract="0.99219194"
                        z3="6.31972"
                        zFract="0.28441584"/>
                  <atom elementType="O"
                        id="a56"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.22855"
                        xFract="0.50101303"
                        y3="8.43438"
                        yFract="0.99933412"
                        z3="4.21712"
                        zFract="0.18978938"/>
                  <atom elementType="O"
                        id="a58"
                        x3="4.31857"
                        xFract="0.51167891"
                        y3="-0.00963"
                        yFract="-0.001141"
                        z3="8.53175"
                        zFract="0.38396715"/>
                  <atom elementType="O"
                        id="a59"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a60"
                        x3="6.34198"
                        xFract="0.75141943"
                        y3="2.11693"
                        yFract="0.25082109"
                        z3="4.32426"
                        zFract="0.19461116"/>
                  <atom elementType="O"
                        id="a61"
                        x3="6.25448"
                        xFract="0.74105213"
                        y3="2.22558"
                        yFract="0.26369431"
                        z3="8.44512"
                        zFract="0.38006841"/>
                  <atom elementType="O"
                        id="a62"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a63"
                        x3="0.12472"
                        xFract="0.01477725"
                        y3="6.23486"
                        yFract="0.73872749"
                        z3="6.39141"
                        zFract="0.28764221"/>
                  <atom elementType="O"
                        id="a64"
                        x3="2.1100"
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      </module>
   </module>
</module>
