<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <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>
               </crystal>
               <atomArray>
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                        y3="4.2200"
                        yFract="0.5000"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.18991"/>
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                        x3="2.1100"
                        xFract="0.2500"
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                        yFract="0.7500"
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                        zFract="0.28485998"/>
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                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="2.1100"
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                        y3="4.2200"
                        yFract="0.5000"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
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                        id="a29"
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                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.37981999"/>
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                  <bond atomRefs2="a37 a60" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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                         dictRef="v:pseudopotential"
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            </module>
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                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
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                     <bond atomRefs2="a30 a55" order="S"/>
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                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
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                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
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                     <bond atomRefs2="a33 a72" order="S"/>
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                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.2378"
                           xFract="0.502109"
                           y3="4.22718"
                           yFract="0.50085071"
                           z3="9.40694"
                           zFract="0.42335464"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22987"
                           xFract="0.50116943"
                           y3="6.40191"
                           yFract="0.75852014"
                           z3="8.42641"
                           zFract="0.37922637"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00288"
                           xFract="0.00034123"
                           y3="6.3320"
                           yFract="0.75023697"
                           z3="4.20752"
                           zFract="0.18935734"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11499"
                           xFract="0.25059123"
                           y3="6.34104"
                           yFract="0.75130806"
                           z3="6.32608"
                           zFract="0.28470207"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00844"
                           xFract="-0.0010"
                           y3="4.21251"
                           yFract="0.49911256"
                           z3="6.34172"
                           zFract="0.28540594"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32165"
                           xFract="0.74901066"
                           y3="6.3269"
                           yFract="0.7496327"
                           z3="6.33873"
                           zFract="0.28527138"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21423"
                           xFract="0.49931635"
                           y3="2.09754"
                           yFract="0.2485237"
                           z3="4.22251"
                           zFract="0.19003195"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.02653"
                           xFract="0.24011019"
                           y3="4.21659"
                           yFract="0.49959597"
                           z3="8.39612"
                           zFract="0.37786319"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34299"
                           xFract="0.7515391"
                           y3="2.11468"
                           yFract="0.2505545"
                           z3="6.33613"
                           zFract="0.28515437"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11161"
                           xFract="0.25019076"
                           y3="0.00392"
                           yFract="0.00046445"
                           z3="8.41429"
                           zFract="0.37868092"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22995"
                           xFract="0.50117891"
                           y3="4.23242"
                           yFract="0.50147156"
                           z3="6.27167"
                           zFract="0.28225338"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32859"
                           xFract="0.74983294"
                           y3="-0.00061"
                           yFract="-0.00007227"
                           z3="8.42308"
                           zFract="0.37907651"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.40066"
                           xFract="0.75837204"
                           y3="4.22242"
                           yFract="0.50028673"
                           z3="8.4648"
                           zFract="0.3809541"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10308"
                           xFract="0.24918009"
                           y3="2.1007"
                           yFract="0.2488981"
                           z3="6.32812"
                           zFract="0.28479388"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21657"
                           xFract="0.4995936"
                           y3="6.33303"
                           yFract="0.750359"
                           z3="4.22237"
                           zFract="0.19002565"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11383"
                           xFract="0.25045379"
                           y3="-0.00162"
                           yFract="-0.00019194"
                           z3="4.21366"
                           zFract="0.18963366"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00566"
                           xFract="-0.00067062"
                           y3="2.11901"
                           yFract="0.25106754"
                           z3="8.47538"
                           zFract="0.38143024"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21447"
                           xFract="0.49934479"
                           y3="-0.00366"
                           yFract="-0.00043365"
                           z3="6.33319"
                           zFract="0.28502205"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22848"
                           xFract="0.50100474"
                           y3="2.02744"
                           yFract="0.24021801"
                           z3="8.41686"
                           zFract="0.37879658"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33124"
                           xFract="0.75014692"
                           y3="4.21926"
                           yFract="0.49991232"
                           z3="4.2242"
                           zFract="0.19010801"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32502"
                           xFract="0.74940995"
                           y3="0.00055"
                           yFract="0.00006517"
                           z3="4.22517"
                           zFract="0.19015167"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10891"
                           xFract="0.24987085"
                           y3="4.22182"
                           yFract="0.50021564"
                           z3="4.20807"
                           zFract="0.18938209"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00608"
                           xFract="0.00072038"
                           y3="0.00747"
                           yFract="0.00088507"
                           z3="6.32773"
                           zFract="0.28477633"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01025"
                           xFract="-0.00121445"
                           y3="6.32156"
                           yFract="0.7490"
                           z3="8.44353"
                           zFract="0.37999685"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00267"
                           xFract="0.00031635"
                           y3="2.10976"
                           yFract="0.24997156"
                           z3="4.22048"
                           zFract="0.18994059"/>
                     <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="-0.01439"
                           xFract="-0.00170498"
                           y3="2.12937"
                           yFract="0.25229502"
                           z3="6.2915"
                           zFract="0.28314581"/>
                     <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="2.11201"
                           xFract="0.25023815"
                           y3="-0.02877"
                           yFract="-0.00340877"
                           z3="6.36137"
                           zFract="0.28629028"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00057"
                           xFract="0.00006754"
                           y3="-0.02194"
                           yFract="-0.00259953"
                           z3="4.20583"
                           zFract="0.18928128"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00031"
                           xFract="0.00003673"
                           y3="-0.0078"
                           yFract="-0.00092417"
                           z3="8.46686"
                           zFract="0.3810468"/>
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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="0.25205687"
                           y3="2.10728"
                           yFract="0.24967773"
                           z3="4.21834"
                           zFract="0.18984428"/>
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                           xFract="0.25286256"
                           y3="2.12869"
                           yFract="0.25221445"
                           z3="8.47887"
                           zFract="0.38158731"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5027346"
                           y3="2.16236"
                           yFract="0.25620379"
                           z3="6.32198"
                           zFract="0.28451755"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75013981"
                           y3="-0.00065"
                           yFract="-0.00007701"
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                           zFract="0.2854793"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.4999609"
                           y3="0.01463"
                           yFract="0.00173341"
                           z3="4.22707"
                           zFract="0.19023717"/>
                     <atom elementType="O"
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                           x3="4.21926"
                           xFract="0.49991232"
                           y3="-0.01702"
                           yFract="-0.00201659"
                           z3="8.4657"
                           zFract="0.3809946"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.30987"
                           xFract="0.74761493"
                           y3="2.10794"
                           yFract="0.24975592"
                           z3="4.24055"
                           zFract="0.19084383"/>
                     <atom elementType="O"
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                           x3="6.30607"
                           xFract="0.74716469"
                           y3="2.1022"
                           yFract="0.24907583"
                           z3="8.4514"
                           zFract="0.38035104"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.00434"
                           xFract="0.00051422"
                           y3="6.30706"
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                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.24542"
                           xFract="0.50301185"
                           y3="4.22882"
                           yFract="0.50104502"
                           z3="9.44643"
                           zFract="0.42513186"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23181"
                           xFract="0.50139929"
                           y3="6.41853"
                           yFract="0.76048934"
                           z3="8.4226"
                           zFract="0.37905491"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00341"
                           xFract="0.00040403"
                           y3="6.33234"
                           yFract="0.75027725"
                           z3="4.20421"
                           zFract="0.18920837"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11634"
                           xFract="0.25075118"
                           y3="6.34291"
                           yFract="0.75152962"
                           z3="6.32626"
                           zFract="0.28471017"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01074"
                           xFract="-0.00127251"
                           y3="4.21108"
                           yFract="0.49894313"
                           z3="6.34358"
                           zFract="0.28548965"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31948"
                           xFract="0.74875355"
                           y3="6.3255"
                           yFract="0.74946682"
                           z3="6.34089"
                           zFract="0.28536859"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21303"
                           xFract="0.49917417"
                           y3="2.09417"
                           yFract="0.24812441"
                           z3="4.22386"
                           zFract="0.19009271"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.00823"
                           xFract="0.23794194"
                           y3="4.21524"
                           yFract="0.49943602"
                           z3="8.38489"
                           zFract="0.37735779"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34573"
                           xFract="0.75186374"
                           y3="2.11669"
                           yFract="0.25079265"
                           z3="6.33818"
                           zFract="0.28524662"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11095"
                           xFract="0.25011256"
                           y3="0.00492"
                           yFract="0.00058294"
                           z3="8.40846"
                           zFract="0.37841854"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23255"
                           xFract="0.50148697"
                           y3="4.23515"
                           yFract="0.50179502"
                           z3="6.25917"
                           zFract="0.28169082"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32931"
                           xFract="0.74991825"
                           y3="-0.00086"
                           yFract="-0.0001019"
                           z3="8.41885"
                           zFract="0.37888614"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.4179"
                           xFract="0.76041469"
                           y3="4.22259"
                           yFract="0.50030687"
                           z3="8.47128"
                           zFract="0.38124572"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10209"
                           xFract="0.2490628"
                           y3="2.09887"
                           yFract="0.24868128"
                           z3="6.32859"
                           zFract="0.28481503"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2157"
                           xFract="0.49949052"
                           y3="6.33375"
                           yFract="0.75044431"
                           z3="4.2231"
                           zFract="0.19005851"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11506"
                           xFract="0.25059953"
                           y3="-0.00197"
                           yFract="-0.00023341"
                           z3="4.21228"
                           zFract="0.18957156"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00702"
                           xFract="-0.00083175"
                           y3="2.12045"
                           yFract="0.25123815"
                           z3="8.48579"
                           zFract="0.38189874"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21304"
                           xFract="0.49917536"
                           y3="-0.00415"
                           yFract="-0.00049171"
                           z3="6.33361"
                           zFract="0.28504095"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.23008"
                           xFract="0.50119431"
                           y3="2.0090"
                           yFract="0.23803318"
                           z3="8.40995"
                           zFract="0.3784856"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3316"
                           xFract="0.75018957"
                           y3="4.21876"
                           yFract="0.49985308"
                           z3="4.22479"
                           zFract="0.19013456"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32349"
                           xFract="0.74922867"
                           y3="0.00091"
                           yFract="0.00010782"
                           z3="4.22695"
                           zFract="0.19023177"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10856"
                           xFract="0.24982938"
                           y3="4.22226"
                           yFract="0.50026777"
                           z3="4.20557"
                           zFract="0.18926958"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00763"
                           xFract="0.00090403"
                           y3="0.00931"
                           yFract="0.00110308"
                           z3="6.32753"
                           zFract="0.28476733"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01264"
                           xFract="-0.00149763"
                           y3="6.32068"
                           yFract="0.74889573"
                           z3="8.44428"
                           zFract="0.3800306"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0031"
                           xFract="0.0003673"
                           y3="2.10982"
                           yFract="0.24997867"
                           z3="4.21978"
                           zFract="0.18990909"/>
                     <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="-0.01793"
                           xFract="-0.00212441"
                           y3="2.13435"
                           yFract="0.25288507"
                           z3="6.28179"
                           zFract="0.28270882"/>
                     <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="2.11282"
                           xFract="0.25033412"
                           y3="-0.03717"
                           yFract="-0.00440403"
                           z3="6.36996"
                           zFract="0.28667687"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00097"
                           xFract="0.00011493"
                           y3="-0.02764"
                           yFract="-0.00327488"
                           z3="4.20237"
                           zFract="0.18912556"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00026"
                           xFract="0.00003081"
                           y3="-0.01015"
                           yFract="-0.00120261"
                           z3="8.47408"
                           zFract="0.38137174"/>
                     <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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                           id="a50"
                           x3="2.13157"
                           xFract="0.25255569"
                           y3="2.10622"
                           yFract="0.24955213"
                           z3="4.21817"
                           zFract="0.18983663"/>
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                           xFract="0.25354858"
                           y3="2.13219"
                           yFract="0.25262915"
                           z3="8.48921"
                           zFract="0.38205266"/>
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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="0.50341232"
                           y3="2.17688"
                           yFract="0.25792417"
                           z3="6.32021"
                           zFract="0.28443789"/>
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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="0.75015877"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.25212085"
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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.6">
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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="0.50428318"
                           y3="4.23168"
                           yFract="0.50138389"
                           z3="9.48177"
                           zFract="0.42672232"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.23541"
                           xFract="0.50182583"
                           y3="6.44735"
                           yFract="0.76390403"
                           z3="8.41652"
                           zFract="0.37878128"/>
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                           xFract="0.00052607"
                           y3="6.33302"
                           yFract="0.75035782"
                           z3="4.1988"
                           zFract="0.1889649"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11854"
                           xFract="0.25101185"
                           y3="6.34664"
                           yFract="0.75197156"
                           z3="6.32589"
                           zFract="0.28469352"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01449"
                           xFract="-0.00171682"
                           y3="4.20838"
                           yFract="0.49862322"
                           z3="6.34747"
                           zFract="0.28566472"/>
                     <atom elementType="Ni"
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                           x3="6.31588"
                           xFract="0.74832701"
                           y3="6.32356"
                           yFract="0.74923697"
                           z3="6.3446"
                           zFract="0.28553555"/>
                     <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="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21086"
                           xFract="0.49891706"
                           y3="2.08867"
                           yFract="0.24747275"
                           z3="4.22568"
                           zFract="0.19017462"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="1.97581"
                           xFract="0.23410071"
                           y3="4.2133"
                           yFract="0.49920616"
                           z3="8.36625"
                           zFract="0.3765189"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35066"
                           xFract="0.75244787"
                           y3="2.11952"
                           yFract="0.25112796"
                           z3="6.34136"
                           zFract="0.28538974"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11054"
                           xFract="0.25006398"
                           y3="0.0066"
                           yFract="0.00078199"
                           z3="8.39833"
                           zFract="0.37796265"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23684"
                           xFract="0.50199526"
                           y3="4.23998"
                           yFract="0.5023673"
                           z3="6.23688"
                           zFract="0.28068767"/>
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                           x3="6.32982"
                           xFract="0.74997867"
                           y3="-0.00123"
                           yFract="-0.00014573"
                           z3="8.41181"
                           zFract="0.37856931"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.44714"
                           xFract="0.76387915"
                           y3="4.22317"
                           yFract="0.50037559"
                           z3="8.48205"
                           zFract="0.38173042"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09993"
                           xFract="0.24880687"
                           y3="2.09548"
                           yFract="0.24827962"
                           z3="6.32884"
                           zFract="0.28482628"/>
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                           id="a25"
                           x3="4.21424"
                           xFract="0.49931754"
                           y3="6.33498"
                           yFract="0.75059005"
                           z3="4.22426"
                           zFract="0.19011071"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11695"
                           xFract="0.25082346"
                           y3="-0.00259"
                           yFract="-0.00030687"
                           z3="4.20986"
                           zFract="0.18946265"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="-0.00934"
                           xFract="-0.00110664"
                           y3="2.1234"
                           yFract="0.25158768"
                           z3="8.50233"
                           zFract="0.38264311"/>
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                           id="a30"
                           x3="4.21067"
                           xFract="0.49889455"
                           y3="-0.00525"
                           yFract="-0.00062204"
                           z3="6.33464"
                           zFract="0.28508731"/>
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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="a32"
                           x3="4.23309"
                           xFract="0.50155095"
                           y3="1.97658"
                           yFract="0.23419194"
                           z3="8.39914"
                           zFract="0.3779991"/>
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                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75025829"
                           y3="4.21812"
                           yFract="0.49977725"
                           z3="4.22611"
                           zFract="0.19019397"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7489455"
                           y3="0.00138"
                           yFract="0.00016351"
                           z3="4.22966"
                           zFract="0.19035374"/>
                     <atom elementType="Zn"
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                           xFract="0.2497654"
                           y3="4.22301"
                           yFract="0.50035664"
                           z3="4.20109"
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                     <bond atomRefs2="a40 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.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>
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                  <atomArray>
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                           x3="4.26603"
                           xFract="0.50545379"
                           y3="4.23505"
                           yFract="0.50178318"
                           z3="9.49736"
                           zFract="0.42742394"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23121"
                           xFract="0.5013282"
                           y3="6.44636"
                           yFract="0.76378673"
                           z3="8.4092"
                           zFract="0.37845185"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00324"
                           xFract="0.00038389"
                           y3="6.33203"
                           yFract="0.75024052"
                           z3="4.19435"
                           zFract="0.18876463"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12103"
                           xFract="0.25130687"
                           y3="6.33907"
                           yFract="0.75107464"
                           z3="6.33575"
                           zFract="0.28513726"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01882"
                           xFract="-0.00222986"
                           y3="4.21117"
                           yFract="0.49895379"
                           z3="6.33874"
                           zFract="0.28527183"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31254"
                           xFract="0.74793128"
                           y3="6.31656"
                           yFract="0.74840758"
                           z3="6.34582"
                           zFract="0.28559046"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21183"
                           xFract="0.49903199"
                           y3="2.08405"
                           yFract="0.24692536"
                           z3="4.2328"
                           zFract="0.19049505"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="1.98653"
                           xFract="0.23537085"
                           y3="4.20807"
                           yFract="0.49858649"
                           z3="8.3551"
                           zFract="0.3760171"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34849"
                           xFract="0.75219076"
                           y3="2.12875"
                           yFract="0.25222156"
                           z3="6.34736"
                           zFract="0.28565977"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10141"
                           xFract="0.24898223"
                           y3="0.00829"
                           yFract="0.00098223"
                           z3="8.40035"
                           zFract="0.37805356"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23967"
                           xFract="0.50233057"
                           y3="4.2385"
                           yFract="0.50219194"
                           z3="6.23551"
                           zFract="0.28062601"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33944"
                           xFract="0.75111848"
                           y3="-0.00232"
                           yFract="-0.00027488"
                           z3="8.40797"
                           zFract="0.37839649"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.4629"
                           xFract="0.76574645"
                           y3="4.21964"
                           yFract="0.49995735"
                           z3="8.49345"
                           zFract="0.38224347"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10491"
                           xFract="0.24939692"
                           y3="2.09785"
                           yFract="0.24856043"
                           z3="6.33591"
                           zFract="0.28514446"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21324"
                           xFract="0.49919905"
                           y3="6.33564"
                           yFract="0.75066825"
                           z3="4.22624"
                           zFract="0.19019982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12028"
                           xFract="0.25121801"
                           y3="-0.0025"
                           yFract="-0.00029621"
                           z3="4.20974"
                           zFract="0.18945725"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.01076"
                           xFract="-0.00127488"
                           y3="2.11815"
                           yFract="0.25096564"
                           z3="8.52691"
                           zFract="0.38374932"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20888"
                           xFract="0.49868246"
                           y3="-0.0025"
                           yFract="-0.00029621"
                           z3="6.33165"
                           zFract="0.28495275"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22978"
                           xFract="0.50115877"
                           y3="1.9739"
                           yFract="0.23387441"
                           z3="8.38216"
                           zFract="0.37723492"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33289"
                           xFract="0.75034242"
                           y3="4.21502"
                           yFract="0.49940995"
                           z3="4.2218"
                           zFract="0.1900"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31738"
                           xFract="0.74850474"
                           y3="0.0034"
                           yFract="0.00040284"
                           z3="4.23547"
                           zFract="0.19061521"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10729"
                           xFract="0.24967891"
                           y3="4.2234"
                           yFract="0.50040284"
                           z3="4.2018"
                           zFract="0.18909991"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01198"
                           xFract="0.00141943"
                           y3="0.01436"
                           yFract="0.00170142"
                           z3="6.3284"
                           zFract="0.28480648"/>
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                           id="a40"
                           x3="-0.01851"
                           xFract="-0.00219313"
                           y3="6.32747"
                           yFract="0.74970024"
                           z3="8.44503"
                           zFract="0.38006436"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00264"
                           xFract="0.0003128"
                           y3="2.11066"
                           yFract="0.2500782"
                           z3="4.21036"
                           zFract="0.18948515"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.02615"
                           xFract="-0.00309834"
                           y3="2.1488"
                           yFract="0.25459716"
                           z3="6.2539"
                           zFract="0.28145365"/>
                     <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="2.11643"
                           xFract="0.25076185"
                           y3="-0.06889"
                           yFract="-0.00816232"
                           z3="6.39544"
                           zFract="0.28782358"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00388"
                           xFract="0.00045972"
                           y3="-0.04454"
                           yFract="-0.00527725"
                           z3="4.19336"
                           zFract="0.18872007"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00076"
                           xFract="-0.00009005"
                           y3="-0.01954"
                           yFract="-0.00231517"
                           z3="8.49741"
                           zFract="0.38242169"/>
                     <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="0.25370379"
                           y3="2.1002"
                           yFract="0.24883886"
                           z3="4.21918"
                           zFract="0.18988209"/>
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                           x3="2.15288"
                           xFract="0.25508057"
                           y3="2.13255"
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                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a65" order="S"/>
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                     <bond atomRefs2="a22 a49" order="S"/>
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                     <bond atomRefs2="a23 a81" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.28784"
                           xFract="0.50803791"
                           y3="4.24088"
                           yFract="0.50247393"
                           z3="9.53964"
                           zFract="0.42932673"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22128"
                           xFract="0.50015166"
                           y3="6.43404"
                           yFract="0.76232701"
                           z3="8.40075"
                           zFract="0.37807156"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00141"
                           xFract="0.00016706"
                           y3="6.33238"
                           yFract="0.75028199"
                           z3="4.18839"
                           zFract="0.1884964"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12373"
                           xFract="0.25162678"
                           y3="6.3263"
                           yFract="0.74956161"
                           z3="6.35502"
                           zFract="0.2860045"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.02572"
                           xFract="-0.00304739"
                           y3="4.21699"
                           yFract="0.49964336"
                           z3="6.32335"
                           zFract="0.28457921"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.30751"
                           xFract="0.74733531"
                           y3="6.30482"
                           yFract="0.74701659"
                           z3="6.3468"
                           zFract="0.28563456"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2134"
                           xFract="0.49921801"
                           y3="2.07935"
                           yFract="0.24636848"
                           z3="4.24368"
                           zFract="0.1909847"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.00867"
                           xFract="0.23799408"
                           y3="4.19807"
                           yFract="0.49740166"
                           z3="8.34279"
                           zFract="0.3754631"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34666"
                           xFract="0.75197393"
                           y3="2.14687"
                           yFract="0.25436848"
                           z3="6.35999"
                           zFract="0.28622817"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.08688"
                           xFract="0.24726066"
                           y3="0.0114"
                           yFract="0.00135071"
                           z3="8.41401"
                           zFract="0.37866832"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24564"
                           xFract="0.50303791"
                           y3="4.23786"
                           yFract="0.50211611"
                           z3="6.23375"
                           zFract="0.2805468"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3537"
                           xFract="0.75280806"
                           y3="-0.00544"
                           yFract="-0.00064455"
                           z3="8.40701"
                           zFract="0.37835329"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.48102"
                           xFract="0.76789336"
                           y3="4.21139"
                           yFract="0.49897986"
                           z3="8.51636"
                           zFract="0.38327453"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11187"
                           xFract="0.25022156"
                           y3="2.10219"
                           yFract="0.24907464"
                           z3="6.34927"
                           zFract="0.28574572"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21126"
                           xFract="0.49896445"
                           y3="6.3353"
                           yFract="0.75062796"
                           z3="4.23059"
                           zFract="0.19039559"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12445"
                           xFract="0.25171209"
                           y3="-0.00225"
                           yFract="-0.00026659"
                           z3="4.2123"
                           zFract="0.18957246"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.01333"
                           xFract="-0.00157938"
                           y3="2.1081"
                           yFract="0.24977488"
                           z3="8.57402"
                           zFract="0.38586949"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20538"
                           xFract="0.49826777"
                           y3="0.00213"
                           yFract="0.00025237"
                           z3="6.33118"
                           zFract="0.28493159"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2221"
                           xFract="0.50024882"
                           y3="1.97462"
                           yFract="0.23395972"
                           z3="8.35372"
                           zFract="0.375955"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33232"
                           xFract="0.75027488"
                           y3="4.20904"
                           yFract="0.49870142"
                           z3="4.21063"
                           zFract="0.1894973"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31232"
                           xFract="0.74790521"
                           y3="0.00602"
                           yFract="0.00071327"
                           z3="4.24761"
                           zFract="0.19116157"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10763"
                           xFract="0.24971919"
                           y3="4.22365"
                           yFract="0.50043246"
                           z3="4.20282"
                           zFract="0.18914581"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01551"
                           xFract="0.00183768"
                           y3="0.01916"
                           yFract="0.00227014"
                           z3="6.32846"
                           zFract="0.28480918"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02127"
                           xFract="-0.00252014"
                           y3="6.3428"
                           yFract="0.75151659"
                           z3="8.4428"
                           zFract="0.379964"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00002"
                           xFract="-0.00000237"
                           y3="2.11096"
                           yFract="0.25011374"
                           z3="4.1933"
                           zFract="0.18871737"/>
                     <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="-0.02631"
                           xFract="-0.0031173"
                           y3="2.15764"
                           yFract="0.25564455"
                           z3="6.23687"
                           zFract="0.28068722"/>
                     <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="2.12126"
                           xFract="0.25133412"
                           y3="-0.10577"
                           yFract="-0.01253199"
                           z3="6.41341"
                           zFract="0.28863231"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00869"
                           xFract="0.00102962"
                           y3="-0.05488"
                           yFract="-0.00650237"
                           z3="4.19067"
                           zFract="0.18859901"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00029502"
                           y3="-0.03008"
                           yFract="-0.00356398"
                           z3="8.51818"
                           zFract="0.38335644"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25395735"
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                           yFract="0.24764218"
                           z3="4.22423"
                           zFract="0.19010936"/>
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                           xFract="0.25520261"
                           y3="2.11817"
                           yFract="0.25096801"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.5058981"
                           y3="2.26069"
                           yFract="0.26785427"
                           z3="6.31452"
                           zFract="0.28418182"/>
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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="0.74998815"
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                           yFract="-0.0006718"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.498859"
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                           yFract="0.00315995"
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                           xFract="0.50027725"
                           y3="-0.05529"
                           yFract="-0.00655095"
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                           zFract="0.38410351"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.28973"
                           xFract="0.74522867"
                           y3="2.0882"
                           yFract="0.24741706"
                           z3="4.26706"
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                           xFract="0.74422867"
                           y3="2.08548"
                           yFract="0.24709479"
                           z3="8.47979"
                           zFract="0.38162871"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00086493"
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                           yFract="0.74297749"
                           z3="6.26123"
                           zFract="0.28178353"/>
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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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                           x3="2.1301"
                           xFract="0.25238152"
                           y3="4.32179"
                           yFract="0.51206043"
                           z3="6.34477"
                           zFract="0.2855432"/>
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                           x3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.11">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.75048578"
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                           yFract="0.74940521"
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="2.08143"
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                           y3="4.19608"
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                           xFract="0.0000"
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                           z3="0.0000"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           y3="4.2200"
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                           y3="2.15085"
                           yFract="0.25484005"
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                           yFract="0.5022891"
                           z3="6.23402"
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                           y3="4.20864"
                           yFract="0.49865403"
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                           y3="2.10293"
                           yFract="0.24916232"
                           z3="6.35182"
                           zFract="0.28586049"/>
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                           y3="6.33404"
                           yFract="0.75047867"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           yFract="0.24953673"
                           z3="8.58354"
                           zFract="0.38629793"/>
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                           y3="0.00262"
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                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.29634"
                           xFract="0.50904502"
                           y3="4.24214"
                           yFract="0.50262322"
                           z3="9.55953"
                           zFract="0.43022187"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21624"
                           xFract="0.4995545"
                           y3="6.41907"
                           yFract="0.76055332"
                           z3="8.40496"
                           zFract="0.37826103"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00144"
                           xFract="0.00017062"
                           y3="6.3350"
                           yFract="0.75059242"
                           z3="4.18964"
                           zFract="0.18855266"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12212"
                           xFract="0.25143602"
                           y3="6.32472"
                           yFract="0.74937441"
                           z3="6.36091"
                           zFract="0.28626958"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.02602"
                           xFract="-0.00308294"
                           y3="4.21923"
                           yFract="0.49990877"
                           z3="6.32059"
                           zFract="0.284455"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.30759"
                           xFract="0.74734479"
                           y3="6.30341"
                           yFract="0.74684953"
                           z3="6.34562"
                           zFract="0.28558146"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21352"
                           xFract="0.49923223"
                           y3="2.08255"
                           yFract="0.24674763"
                           z3="4.2437"
                           zFract="0.1909856"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.01666"
                           xFract="0.23894076"
                           y3="4.19508"
                           yFract="0.49704739"
                           z3="8.34935"
                           zFract="0.37575833"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34907"
                           xFract="0.75225948"
                           y3="2.15278"
                           yFract="0.25506872"
                           z3="6.36515"
                           zFract="0.2864604"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.08618"
                           xFract="0.24717773"
                           y3="0.01212"
                           yFract="0.00143602"
                           z3="8.42924"
                           zFract="0.37935374"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24813"
                           xFract="0.50333294"
                           y3="4.24035"
                           yFract="0.50241114"
                           z3="6.2339"
                           zFract="0.28055356"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.35284"
                           xFract="0.75270616"
                           y3="-0.0077"
                           yFract="-0.00091232"
                           z3="8.41418"
                           zFract="0.37867597"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.47306"
                           xFract="0.76695024"
                           y3="4.20713"
                           yFract="0.49847512"
                           z3="8.52459"
                           zFract="0.38364491"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11072"
                           xFract="0.25008531"
                           y3="2.10317"
                           yFract="0.24919076"
                           z3="6.35299"
                           zFract="0.28591314"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21059"
                           xFract="0.49888507"
                           y3="6.33338"
                           yFract="0.75040047"
                           z3="4.23255"
                           zFract="0.1904838"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12318"
                           xFract="0.25156161"
                           y3="-0.00207"
                           yFract="-0.00024526"
                           z3="4.21633"
                           zFract="0.18975383"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.01399"
                           xFract="-0.00165758"
                           y3="2.1053"
                           yFract="0.24944313"
                           z3="8.5883"
                           zFract="0.38651215"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20425"
                           xFract="0.49813389"
                           y3="0.00272"
                           yFract="0.00032227"
                           z3="6.33749"
                           zFract="0.28521557"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21831"
                           xFract="0.49979976"
                           y3="1.98126"
                           yFract="0.23474645"
                           z3="8.35017"
                           zFract="0.37579523"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="6.33004"
                           xFract="0.75000474"
                           y3="4.20725"
                           yFract="0.49848934"
                           z3="4.20406"
                           zFract="0.18920162"/>
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                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31312"
                           xFract="0.7480"
                           y3="0.00528"
                           yFract="0.00062559"
                           z3="4.25244"
                           zFract="0.19137894"/>
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                           xFract="0.24995379"
                           y3="4.22318"
                           yFract="0.50037678"
                           z3="4.20261"
                           zFract="0.18913636"/>
                     <atom elementType="Zn"
                           id="a39"
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                           xFract="0.00198934"
                           y3="0.02197"
                           yFract="0.00260308"
                           z3="6.32563"
                           zFract="0.28468182"/>
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                           xFract="-0.00256161"
                           y3="6.34463"
                           yFract="0.75173341"
                           z3="8.44101"
                           zFract="0.37988344"/>
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                           id="a41"
                           x3="-0.00097"
                           xFract="-0.00011493"
                           y3="2.10966"
                           yFract="0.24995972"
                           z3="4.18826"
                           zFract="0.18849055"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="-0.00253318"
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                           yFract="0.25554858"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           z3="0.0000"
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                           xFract="0.00122156"
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                     <bond atomRefs2="a37 a57" order="S"/>
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                     <bond atomRefs2="a40 a68" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.30237"
                           xFract="0.50975948"
                           y3="4.24381"
                           yFract="0.50282109"
                           z3="9.56656"
                           zFract="0.43053825"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21126"
                           xFract="0.49896445"
                           y3="6.40432"
                           yFract="0.75880569"
                           z3="8.4105"
                           zFract="0.37851035"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00162"
                           xFract="0.00019194"
                           y3="6.33773"
                           yFract="0.75091588"
                           z3="4.1914"
                           zFract="0.18863186"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12015"
                           xFract="0.25120261"
                           y3="6.32395"
                           yFract="0.74928318"
                           z3="6.36618"
                           zFract="0.28650675"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.02577"
                           xFract="-0.00305332"
                           y3="4.22138"
                           yFract="0.50016351"
                           z3="6.31872"
                           zFract="0.28437084"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.30788"
                           xFract="0.74737915"
                           y3="6.30265"
                           yFract="0.74675948"
                           z3="6.34443"
                           zFract="0.2855279"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21355"
                           xFract="0.49923578"
                           y3="2.08589"
                           yFract="0.24714336"
                           z3="4.24322"
                           zFract="0.190964"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.02378"
                           xFract="0.23978436"
                           y3="4.19209"
                           yFract="0.49669313"
                           z3="8.35675"
                           zFract="0.37609136"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35233"
                           xFract="0.75264573"
                           y3="2.15856"
                           yFract="0.25575355"
                           z3="6.37046"
                           zFract="0.28669937"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.08634"
                           xFract="0.24719668"
                           y3="0.01266"
                           yFract="0.0015"
                           z3="8.44529"
                           zFract="0.38007606"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25078"
                           xFract="0.50364692"
                           y3="4.24342"
                           yFract="0.50277488"
                           z3="6.23354"
                           zFract="0.28053735"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.35077"
                           xFract="0.7524609"
                           y3="-0.01035"
                           yFract="-0.0012263"
                           z3="8.42228"
                           zFract="0.3790405"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.46456"
                           xFract="0.76594313"
                           y3="4.20261"
                           yFract="0.49793957"
                           z3="8.53311"
                           zFract="0.38402835"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10871"
                           xFract="0.24984716"
                           y3="2.10389"
                           yFract="0.24927607"
                           z3="6.35651"
                           zFract="0.28607156"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20988"
                           xFract="0.49880095"
                           y3="6.3314"
                           yFract="0.75016588"
                           z3="4.2346"
                           zFract="0.19057606"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12164"
                           xFract="0.25137915"
                           y3="-0.0019"
                           yFract="-0.00022512"
                           z3="4.22079"
                           zFract="0.18995455"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.01474"
                           xFract="-0.00174645"
                           y3="2.10293"
                           yFract="0.24916232"
                           z3="8.6026"
                           zFract="0.38715572"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20309"
                           xFract="0.49799645"
                           y3="0.00302"
                           yFract="0.00035782"
                           z3="6.34526"
                           zFract="0.28556526"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2145"
                           xFract="0.49934834"
                           y3="1.98798"
                           yFract="0.23554265"
                           z3="8.34779"
                           zFract="0.37568812"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32777"
                           xFract="0.74973578"
                           y3="4.2056"
                           yFract="0.49829384"
                           z3="4.1974"
                           zFract="0.18890189"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31403"
                           xFract="0.74810782"
                           y3="0.00424"
                           yFract="0.00050237"
                           z3="4.25741"
                           zFract="0.19160261"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11158"
                           xFract="0.2501872"
                           y3="4.22272"
                           yFract="0.50032227"
                           z3="4.20212"
                           zFract="0.18911431"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01814"
                           xFract="0.00214929"
                           y3="0.02516"
                           yFract="0.00298104"
                           z3="6.32271"
                           zFract="0.28455041"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02229"
                           xFract="-0.002641"
                           y3="6.34533"
                           yFract="0.75181635"
                           z3="8.43907"
                           zFract="0.37979613"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00197"
                           xFract="-0.00023341"
                           y3="2.10831"
                           yFract="0.24979976"
                           z3="4.18377"
                           zFract="0.18828848"/>
                     <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="-0.01555"
                           xFract="-0.00184242"
                           y3="2.15555"
                           yFract="0.25539692"
                           z3="6.24021"
                           zFract="0.28083753"/>
                     <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="2.12459"
                           xFract="0.25172867"
                           y3="-0.13295"
                           yFract="-0.01575237"
                           z3="6.41669"
                           zFract="0.28877993"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
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                     <bond atomRefs2="a31 a66" order="S"/>
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                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
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                     <bond atomRefs2="a33 a72" order="S"/>
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                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.30745"
                           xFract="0.51036137"
                           y3="4.24522"
                           yFract="0.50298815"
                           z3="9.57248"
                           zFract="0.43080468"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20705"
                           xFract="0.49846564"
                           y3="6.39189"
                           yFract="0.75733294"
                           z3="8.41518"
                           zFract="0.37872097"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00177"
                           xFract="0.00020972"
                           y3="6.34003"
                           yFract="0.75118839"
                           z3="4.19289"
                           zFract="0.18869892"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11849"
                           xFract="0.25100592"
                           y3="6.3233"
                           yFract="0.74920616"
                           z3="6.37062"
                           zFract="0.28670657"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.02556"
                           xFract="-0.00302844"
                           y3="4.2232"
                           yFract="0.50037915"
                           z3="6.31714"
                           zFract="0.28429973"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.30812"
                           xFract="0.74740758"
                           y3="6.30201"
                           yFract="0.74668365"
                           z3="6.34342"
                           zFract="0.28548245"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21357"
                           xFract="0.49923815"
                           y3="2.08872"
                           yFract="0.24747867"
                           z3="4.24281"
                           zFract="0.19094554"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.02978"
                           xFract="0.24049526"
                           y3="4.18957"
                           yFract="0.49639455"
                           z3="8.36298"
                           zFract="0.37637174"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35508"
                           xFract="0.75297156"
                           y3="2.16344"
                           yFract="0.25633175"
                           z3="6.37494"
                           zFract="0.28690099"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.08648"
                           xFract="0.24721327"
                           y3="0.01311"
                           yFract="0.00155332"
                           z3="8.45882"
                           zFract="0.38068497"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25302"
                           xFract="0.50391232"
                           y3="4.24601"
                           yFract="0.50308175"
                           z3="6.23323"
                           zFract="0.2805234"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.34903"
                           xFract="0.75225474"
                           y3="-0.01259"
                           yFract="-0.00149171"
                           z3="8.42911"
                           zFract="0.37934788"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.4574"
                           xFract="0.76509479"
                           y3="4.19879"
                           yFract="0.49748697"
                           z3="8.5403"
                           zFract="0.38435194"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10701"
                           xFract="0.24964573"
                           y3="2.10449"
                           yFract="0.24934716"
                           z3="6.35948"
                           zFract="0.28620522"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20928"
                           xFract="0.49872986"
                           y3="6.32972"
                           yFract="0.74996682"
                           z3="4.23633"
                           zFract="0.19065392"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12034"
                           xFract="0.25122512"
                           y3="-0.00176"
                           yFract="-0.00020853"
                           z3="4.22455"
                           zFract="0.19012376"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.01537"
                           xFract="-0.00182109"
                           y3="2.10094"
                           yFract="0.24892654"
                           z3="8.61465"
                           zFract="0.38769802"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20211"
                           xFract="0.49788033"
                           y3="0.00327"
                           yFract="0.00038744"
                           z3="6.3518"
                           zFract="0.28585959"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21129"
                           xFract="0.49896801"
                           y3="1.99364"
                           yFract="0.23621327"
                           z3="8.34579"
                           zFract="0.37559811"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32586"
                           xFract="0.74950948"
                           y3="4.20421"
                           yFract="0.49812915"
                           z3="4.1918"
                           zFract="0.18864986"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31479"
                           xFract="0.74819787"
                           y3="0.00336"
                           yFract="0.0003981"
                           z3="4.2616"
                           zFract="0.19179118"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11325"
                           xFract="0.25038507"
                           y3="4.22233"
                           yFract="0.50027607"
                           z3="4.20171"
                           zFract="0.18909586"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01928"
                           xFract="0.00228436"
                           y3="0.02786"
                           yFract="0.00330095"
                           z3="6.32025"
                           zFract="0.28443969"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02284"
                           xFract="-0.00270616"
                           y3="6.34592"
                           yFract="0.75188626"
                           z3="8.43743"
                           zFract="0.37972232"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00281"
                           xFract="-0.00033294"
                           y3="2.10718"
                           yFract="0.24966588"
                           z3="4.17999"
                           zFract="0.18811836"/>
                     <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="-0.01063"
                           xFract="-0.00125948"
                           y3="2.15447"
                           yFract="0.25526896"
                           z3="6.24201"
                           zFract="0.28091854"/>
                     <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="2.12603"
                           xFract="0.25189929"
                           y3="-0.14469"
                           yFract="-0.01714336"
                           z3="6.41833"
                           zFract="0.28885374"/>
                     <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="0.00156398"
                           y3="-0.0483"
                           yFract="-0.00572275"
                           z3="4.2002"
                           zFract="0.1890279"/>
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                           xFract="-0.00041469"
                           y3="-0.03753"
                           yFract="-0.00444668"
                           z3="8.53251"
                           zFract="0.38400135"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25317536"
                           y3="2.07619"
                           yFract="0.24599408"
                           z3="4.23725"
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                           xFract="0.25328081"
                           y3="2.09861"
                           yFract="0.24865047"
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                           zFract="0.38469532"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50486967"
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                           yFract="0.26947986"
                           z3="6.32287"
                           zFract="0.28455761"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74943365"
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                           yFract="-0.00061611"
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                           zFract="0.28696535"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49816114"
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                           yFract="0.00124882"
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                           xFract="0.50065995"
                           y3="-0.05535"
                           yFract="-0.00655806"
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                           zFract="0.38466067"/>
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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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                           xFract="0.74591706"
                           y3="2.08187"
                           yFract="0.24666706"
                           z3="4.27088"
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                           x3="6.28698"
                           xFract="0.74490284"
                           y3="2.08657"
                           yFract="0.24722393"
                           z3="8.4875"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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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="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.31602"
                           xFract="0.51137678"
                           y3="4.24556"
                           yFract="0.50302844"
                           z3="9.58822"
                           zFract="0.43151305"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20538"
                           xFract="0.49826777"
                           y3="6.39562"
                           yFract="0.75777488"
                           z3="8.42463"
                           zFract="0.37914626"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00231"
                           xFract="0.0002737"
                           y3="6.33992"
                           yFract="0.75117536"
                           z3="4.19617"
                           zFract="0.18884653"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11608"
                           xFract="0.25072038"
                           y3="6.32743"
                           yFract="0.7496955"
                           z3="6.36779"
                           zFract="0.28657921"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.02202"
                           xFract="-0.002609"
                           y3="4.22366"
                           yFract="0.50043365"
                           z3="6.32147"
                           zFract="0.2844946"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.30881"
                           xFract="0.74748934"
                           y3="6.30532"
                           yFract="0.74707583"
                           z3="6.34336"
                           zFract="0.28547975"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21331"
                           xFract="0.49920735"
                           y3="2.08681"
                           yFract="0.24725237"
                           z3="4.24173"
                           zFract="0.19089694"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.02808"
                           xFract="0.24029384"
                           y3="4.18699"
                           yFract="0.49608886"
                           z3="8.36705"
                           zFract="0.37655491"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.36225"
                           xFract="0.75382109"
                           y3="2.16561"
                           yFract="0.25658886"
                           z3="6.37871"
                           zFract="0.28707066"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.08985"
                           xFract="0.24761256"
                           y3="0.01119"
                           yFract="0.00132583"
                           z3="8.4667"
                           zFract="0.3810396"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25578"
                           xFract="0.50423934"
                           y3="4.25039"
                           yFract="0.50360071"
                           z3="6.22806"
                           zFract="0.28029073"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.34236"
                           xFract="0.75146445"
                           y3="-0.0178"
                           yFract="-0.002109"
                           z3="8.43608"
                           zFract="0.37966157"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.46537"
                           xFract="0.7660391"
                           y3="4.18973"
                           yFract="0.49641351"
                           z3="8.54687"
                           zFract="0.38464761"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10091"
                           xFract="0.24892299"
                           y3="2.10305"
                           yFract="0.24917654"
                           z3="6.3609"
                           zFract="0.28626913"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20862"
                           xFract="0.49865166"
                           y3="6.32986"
                           yFract="0.74998341"
                           z3="4.23726"
                           zFract="0.19069577"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11975"
                           xFract="0.25115521"
                           y3="-0.00167"
                           yFract="-0.00019787"
                           z3="4.22829"
                           zFract="0.19029208"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.02014"
                           xFract="-0.00238626"
                           y3="2.10449"
                           yFract="0.24934716"
                           z3="8.62488"
                           zFract="0.38815842"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20108"
                           xFract="0.49775829"
                           y3="0.00235"
                           yFract="0.00027844"
                           z3="6.36491"
                           zFract="0.28644959"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2096"
                           xFract="0.49876777"
                           y3="1.9932"
                           yFract="0.23616114"
                           z3="8.35122"
                           zFract="0.37584248"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32738"
                           xFract="0.74968957"
                           y3="4.20439"
                           yFract="0.49815047"
                           z3="4.19044"
                           zFract="0.18858866"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3136"
                           xFract="0.74805687"
                           y3="0.00135"
                           yFract="0.00015995"
                           z3="4.26522"
                           zFract="0.1919541"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11216"
                           xFract="0.25025592"
                           y3="4.22251"
                           yFract="0.50029739"
                           z3="4.19934"
                           zFract="0.1889892"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02059"
                           xFract="0.00243957"
                           y3="0.03224"
                           yFract="0.00381991"
                           z3="6.32249"
                           zFract="0.2845405"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02762"
                           xFract="-0.00327251"
                           y3="6.33926"
                           yFract="0.75109716"
                           z3="8.43631"
                           zFract="0.37967192"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00393"
                           xFract="-0.00046564"
                           y3="2.10781"
                           yFract="0.24974052"
                           z3="4.18256"
                           zFract="0.18823402"/>
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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="-0.00335"
                           xFract="-0.00039692"
                           y3="2.15318"
                           yFract="0.25511611"
                           z3="6.24588"
                           zFract="0.28109271"/>
                     <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="2.12876"
                           xFract="0.25222275"
                           y3="-0.15862"
                           yFract="-0.01879384"
                           z3="6.42954"
                           zFract="0.28935824"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.0135"
                           xFract="0.00159953"
                           y3="-0.04246"
                           yFract="-0.00503081"
                           z3="4.2021"
                           zFract="0.18911341"/>
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                           x3="-0.00394"
                           xFract="-0.00046682"
                           y3="-0.03949"
                           yFract="-0.00467891"
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                           zFract="0.38426688"/>
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                           xFract="0.2500"
                           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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.18">
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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="0.51290047"
                           y3="4.24607"
                           yFract="0.50308886"
                           z3="9.61182"
                           zFract="0.43257516"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20288"
                           xFract="0.49797156"
                           y3="6.40123"
                           yFract="0.75843957"
                           z3="8.4388"
                           zFract="0.37978398"/>
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                           x3="0.00312"
                           xFract="0.00036967"
                           y3="6.33975"
                           yFract="0.75115521"
                           z3="4.20109"
                           zFract="0.18906796"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11247"
                           xFract="0.25029265"
                           y3="6.33363"
                           yFract="0.75043009"
                           z3="6.36355"
                           zFract="0.28638839"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01672"
                           xFract="-0.00198104"
                           y3="4.22436"
                           yFract="0.50051659"
                           z3="6.32797"
                           zFract="0.28478713"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.30986"
                           xFract="0.74761374"
                           y3="6.31029"
                           yFract="0.74766469"
                           z3="6.34328"
                           zFract="0.28547615"/>
                     <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="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21292"
                           xFract="0.49916114"
                           y3="2.08395"
                           yFract="0.24691351"
                           z3="4.24011"
                           zFract="0.19082403"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.02552"
                           xFract="0.23999052"
                           y3="4.18312"
                           yFract="0.49563033"
                           z3="8.37315"
                           zFract="0.37682943"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.37301"
                           xFract="0.75509597"
                           y3="2.16887"
                           yFract="0.25697512"
                           z3="6.38436"
                           zFract="0.28732493"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09491"
                           xFract="0.24821209"
                           y3="0.00832"
                           yFract="0.00098578"
                           z3="8.47852"
                           zFract="0.38157156"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25991"
                           xFract="0.50472867"
                           y3="4.25696"
                           yFract="0.50437915"
                           z3="6.2203"
                           zFract="0.27994149"/>
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                           id="a21"
                           x3="6.33236"
                           xFract="0.75027962"
                           y3="-0.02561"
                           yFract="-0.00303436"
                           z3="8.44653"
                           zFract="0.38013186"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="6.47733"
                           xFract="0.76745616"
                           y3="4.17613"
                           yFract="0.49480213"
                           z3="8.55673"
                           zFract="0.38509136"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09174"
                           xFract="0.24783649"
                           y3="2.10088"
                           yFract="0.24891943"
                           z3="6.36302"
                           zFract="0.28636454"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20762"
                           xFract="0.49853318"
                           y3="6.33007"
                           yFract="0.75000829"
                           z3="4.23865"
                           zFract="0.19075833"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11885"
                           xFract="0.25104858"
                           y3="-0.00152"
                           yFract="-0.00018009"
                           z3="4.2339"
                           zFract="0.19054455"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.0273"
                           xFract="-0.0032346"
                           y3="2.1098"
                           yFract="0.2499763"
                           z3="8.64023"
                           zFract="0.38884923"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19953"
                           xFract="0.49757464"
                           y3="0.00098"
                           yFract="0.00011611"
                           z3="6.38456"
                           zFract="0.28733393"/>
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                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.20707"
                           xFract="0.49846801"
                           y3="1.99254"
                           yFract="0.23608294"
                           z3="8.35938"
                           zFract="0.37620972"/>
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                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32966"
                           xFract="0.74995972"
                           y3="4.20467"
                           yFract="0.49818365"
                           z3="4.18841"
                           zFract="0.1884973"/>
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                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3118"
                           xFract="0.7478436"
                           y3="-0.00166"
                           yFract="-0.00019668"
                           z3="4.27064"
                           zFract="0.19219802"/>
                     <atom elementType="Zn"
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                           x3="2.11052"
                           xFract="0.25006161"
                           y3="4.22278"
                           yFract="0.50032938"
                           z3="4.19579"
                           zFract="0.18882943"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02255"
                           xFract="0.0026718"
                           y3="0.0388"
                           yFract="0.00459716"
                           z3="6.32587"
                           zFract="0.28469262"/>
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                           x3="-0.03479"
                           xFract="-0.00412204"
                           y3="6.32928"
                           yFract="0.74991469"
                           z3="8.43462"
                           zFract="0.37959586"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.0056"
                           xFract="-0.00066351"
                           y3="2.10875"
                           yFract="0.2498519"
                           z3="4.18643"
                           zFract="0.18840819"/>
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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="0.00757"
                           xFract="0.00089692"
                           y3="2.15124"
                           yFract="0.25488626"
                           z3="6.25168"
                           zFract="0.28135374"/>
                     <atom elementType="O"
                           id="a44"
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                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
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                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.33618"
                           xFract="0.5137654"
                           y3="4.24582"
                           yFract="0.50305924"
                           z3="9.63147"
                           zFract="0.4334595"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20321"
                           xFract="0.49801066"
                           y3="6.40132"
                           yFract="0.75845024"
                           z3="8.44373"
                           zFract="0.38000585"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00179"
                           xFract="0.00021209"
                           y3="6.33939"
                           yFract="0.75111256"
                           z3="4.20219"
                           zFract="0.18911746"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11361"
                           xFract="0.25042773"
                           y3="6.32935"
                           yFract="0.74992299"
                           z3="6.36525"
                           zFract="0.2864649"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01426"
                           xFract="-0.00168957"
                           y3="4.22571"
                           yFract="0.50067654"
                           z3="6.32967"
                           zFract="0.28486364"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.30912"
                           xFract="0.74752607"
                           y3="6.31042"
                           yFract="0.74768009"
                           z3="6.34508"
                           zFract="0.28555716"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21378"
                           xFract="0.49926303"
                           y3="2.08013"
                           yFract="0.2464609"
                           z3="4.24318"
                           zFract="0.1909622"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.02829"
                           xFract="0.24031872"
                           y3="4.18297"
                           yFract="0.49561256"
                           z3="8.37412"
                           zFract="0.37687309"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.37269"
                           xFract="0.75505806"
                           y3="2.16772"
                           yFract="0.25683886"
                           z3="6.38472"
                           zFract="0.28734113"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.0921"
                           xFract="0.24787915"
                           y3="0.00548"
                           yFract="0.00064929"
                           z3="8.47686"
                           zFract="0.38149685"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26006"
                           xFract="0.50474645"
                           y3="4.25802"
                           yFract="0.50450474"
                           z3="6.22019"
                           zFract="0.27993654"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33331"
                           xFract="0.75039218"
                           y3="-0.02811"
                           yFract="-0.00333057"
                           z3="8.4471"
                           zFract="0.38015752"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.48579"
                           xFract="0.76845853"
                           y3="4.17226"
                           yFract="0.4943436"
                           z3="8.55844"
                           zFract="0.38516832"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09209"
                           xFract="0.24787796"
                           y3="2.10035"
                           yFract="0.24885664"
                           z3="6.36359"
                           zFract="0.28639019"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20777"
                           xFract="0.49855095"
                           y3="6.33149"
                           yFract="0.75017654"
                           z3="4.23759"
                           zFract="0.19071062"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11962"
                           xFract="0.25113981"
                           y3="-0.00152"
                           yFract="-0.00018009"
                           z3="4.23524"
                           zFract="0.19060486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03005"
                           xFract="-0.00356043"
                           y3="2.11104"
                           yFract="0.25012322"
                           z3="8.64282"
                           zFract="0.3889658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19912"
                           xFract="0.49752607"
                           y3="0.00189"
                           yFract="0.00022393"
                           z3="6.3895"
                           zFract="0.28755626"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20708"
                           xFract="0.49846919"
                           y3="1.99411"
                           yFract="0.23626896"
                           z3="8.36301"
                           zFract="0.37637309"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33247"
                           xFract="0.75029265"
                           y3="4.2054"
                           yFract="0.49827014"
                           z3="4.19187"
                           zFract="0.18865302"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.30999"
                           xFract="0.74762915"
                           y3="-0.00204"
                           yFract="-0.00024171"
                           z3="4.27152"
                           zFract="0.19223762"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10852"
                           xFract="0.24982464"
                           y3="4.2229"
                           yFract="0.5003436"
                           z3="4.19717"
                           zFract="0.18889154"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02312"
                           xFract="0.00273934"
                           y3="0.03947"
                           yFract="0.00467654"
                           z3="6.33301"
                           zFract="0.28501395"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0387"
                           xFract="-0.00458531"
                           y3="6.32918"
                           yFract="0.74990284"
                           z3="8.43565"
                           zFract="0.37964221"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00656"
                           xFract="-0.00077725"
                           y3="2.11019"
                           yFract="0.25002251"
                           z3="4.18903"
                           zFract="0.1885252"/>
                     <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="0.00963"
                           xFract="0.001141"
                           y3="2.15108"
                           yFract="0.2548673"
                           z3="6.25534"
                           zFract="0.28151845"/>
                     <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="2.13296"
                           xFract="0.25272038"
                           y3="-0.17943"
                           yFract="-0.02125948"
                           z3="6.45259"
                           zFract="0.29039559"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01281"
                           xFract="0.00151777"
                           y3="-0.03114"
                           yFract="-0.00368957"
                           z3="4.20588"
                           zFract="0.18928353"/>
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                           xFract="-0.00082464"
                           y3="-0.0449"
                           yFract="-0.00531991"
                           z3="8.5508"
                           zFract="0.38482448"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25388033"
                           y3="2.07086"
                           yFract="0.24536256"
                           z3="4.25053"
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                           xFract="0.25249526"
                           y3="2.09458"
                           yFract="0.24817299"
                           z3="8.54483"
                           zFract="0.38455581"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50287559"
                           y3="2.28231"
                           yFract="0.27041588"
                           z3="6.33256"
                           zFract="0.2849937"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74832701"
                           y3="0.00283"
                           yFract="0.00033531"
                           z3="6.3942"
                           zFract="0.28776778"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.4979064"
                           y3="-0.00682"
                           yFract="-0.00080806"
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                           zFract="0.19340864"/>
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                           xFract="0.50079858"
                           y3="-0.06377"
                           yFract="-0.00755569"
                           z3="8.54147"
                           zFract="0.38440459"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.34302"
                           xFract="0.51457583"
                           y3="4.2471"
                           yFract="0.5032109"
                           z3="9.64489"
                           zFract="0.43406346"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20415"
                           xFract="0.49812204"
                           y3="6.40021"
                           yFract="0.75831872"
                           z3="8.45268"
                           zFract="0.38040864"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00056"
                           xFract="-0.00006635"
                           y3="6.33946"
                           yFract="0.75112085"
                           z3="4.20399"
                           zFract="0.18919847"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11675"
                           xFract="0.25079976"
                           y3="6.32174"
                           yFract="0.74902133"
                           z3="6.37015"
                           zFract="0.28668542"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00995"
                           xFract="-0.00117891"
                           y3="4.22864"
                           yFract="0.5010237"
                           z3="6.3324"
                           zFract="0.2849865"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.30705"
                           xFract="0.74728081"
                           y3="6.30989"
                           yFract="0.7476173"
                           z3="6.34936"
                           zFract="0.28574977"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2155"
                           xFract="0.49946682"
                           y3="2.07274"
                           yFract="0.24558531"
                           z3="4.25043"
                           zFract="0.19128848"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.03279"
                           xFract="0.2408519"
                           y3="4.18311"
                           yFract="0.49562915"
                           z3="8.37607"
                           zFract="0.37696085"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.36984"
                           xFract="0.75472038"
                           y3="2.16451"
                           yFract="0.25645853"
                           z3="6.38514"
                           zFract="0.28736004"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.08506"
                           xFract="0.24704502"
                           y3="0.00008"
                           yFract="0.00000948"
                           z3="8.4719"
                           zFract="0.38127363"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25993"
                           xFract="0.50473104"
                           y3="4.25968"
                           yFract="0.50470142"
                           z3="6.22147"
                           zFract="0.27999415"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33669"
                           xFract="0.75079265"
                           y3="-0.03209"
                           yFract="-0.00380213"
                           z3="8.4472"
                           zFract="0.38016202"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.5012"
                           xFract="0.77028436"
                           y3="4.16568"
                           yFract="0.49356398"
                           z3="8.56121"
                           zFract="0.38529298"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09477"
                           xFract="0.2481955"
                           y3="2.09949"
                           yFract="0.24875474"
                           z3="6.36468"
                           zFract="0.28643924"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2082"
                           xFract="0.4986019"
                           y3="6.33439"
                           yFract="0.75052014"
                           z3="4.23496"
                           zFract="0.19059226"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12097"
                           xFract="0.25129976"
                           y3="-0.00158"
                           yFract="-0.0001872"
                           z3="4.23766"
                           zFract="0.19071377"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03485"
                           xFract="-0.00412915"
                           y3="2.11259"
                           yFract="0.25030687"
                           z3="8.64618"
                           zFract="0.38911701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19833"
                           xFract="0.49743246"
                           y3="0.0043"
                           yFract="0.00050948"
                           z3="6.39758"
                           zFract="0.28791989"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20746"
                           xFract="0.49851422"
                           y3="1.99807"
                           yFract="0.23673815"
                           z3="8.3704"
                           zFract="0.37670567"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33785"
                           xFract="0.75093009"
                           y3="4.20684"
                           yFract="0.49844076"
                           z3="4.19961"
                           zFract="0.18900135"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.30678"
                           xFract="0.74724882"
                           y3="-0.00241"
                           yFract="-0.00028555"
                           z3="4.27304"
                           zFract="0.19230603"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10486"
                           xFract="0.249391"
                           y3="4.22293"
                           yFract="0.50034716"
                           z3="4.20069"
                           zFract="0.18904995"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02409"
                           xFract="0.00285427"
                           y3="0.03974"
                           yFract="0.00470853"
                           z3="6.34815"
                           zFract="0.28569532"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.04631"
                           xFract="-0.00548697"
                           y3="6.33057"
                           yFract="0.75006754"
                           z3="8.4384"
                           zFract="0.37976598"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00829"
                           xFract="-0.00098223"
                           y3="2.11271"
                           yFract="0.25032109"
                           z3="4.19418"
                           zFract="0.18875698"/>
                     <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="0.01236"
                           xFract="0.00146445"
                           y3="2.15108"
                           yFract="0.2548673"
                           z3="6.26293"
                           zFract="0.28186004"/>
                     <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="2.13229"
                           xFract="0.252641"
                           y3="-0.17667"
                           yFract="-0.02093246"
                           z3="6.46273"
                           zFract="0.29085194"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.00982"
                           xFract="0.00116351"
                           y3="-0.02688"
                           yFract="-0.00318483"
                           z3="4.20803"
                           zFract="0.18938029"/>
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                           id="a48"
                           x3="-0.01216"
                           xFract="-0.00144076"
                           y3="-0.05063"
                           yFract="-0.00599882"
                           z3="8.55797"
                           zFract="0.38514716"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25455095"
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                           yFract="0.245891"
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                           xFract="0.25285308"
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                           xFract="0.5000"
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                           y3="2.2811"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.23">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.51482464"
                           y3="4.24749"
                           yFract="0.50325711"
                           z3="9.64902"
                           zFract="0.43424932"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20444"
                           xFract="0.4981564"
                           y3="6.39986"
                           yFract="0.75827725"
                           z3="8.45543"
                           zFract="0.3805324"/>
                     <atom elementType="Ni"
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                           x3="-0.00128"
                           xFract="-0.00015166"
                           y3="6.33948"
                           yFract="0.75112322"
                           z3="4.20454"
                           zFract="0.18922322"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11772"
                           xFract="0.25091469"
                           y3="6.3194"
                           yFract="0.74874408"
                           z3="6.37165"
                           zFract="0.28675293"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00863"
                           xFract="-0.00102251"
                           y3="4.22954"
                           yFract="0.50113033"
                           z3="6.33324"
                           zFract="0.2850243"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.30641"
                           xFract="0.74720498"
                           y3="6.30972"
                           yFract="0.74759716"
                           z3="6.35068"
                           zFract="0.28580918"/>
                     <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="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21604"
                           xFract="0.49953081"
                           y3="2.07047"
                           yFract="0.24531635"
                           z3="4.25265"
                           zFract="0.19138839"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.03418"
                           xFract="0.24101659"
                           y3="4.18315"
                           yFract="0.49563389"
                           z3="8.37667"
                           zFract="0.37698785"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.36897"
                           xFract="0.7546173"
                           y3="2.16352"
                           yFract="0.25634123"
                           z3="6.38527"
                           zFract="0.28736589"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.08289"
                           xFract="0.24678791"
                           y3="-0.00157"
                           yFract="-0.00018602"
                           z3="8.47037"
                           zFract="0.38120477"/>
                     <atom elementType="Mg"
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                           x3="4.25989"
                           xFract="0.5047263"
                           y3="4.26019"
                           yFract="0.50476185"
                           z3="6.22186"
                           zFract="0.2800117"/>
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                           x3="6.33772"
                           xFract="0.75091469"
                           y3="-0.03331"
                           yFract="-0.00394668"
                           z3="8.44724"
                           zFract="0.38016382"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="6.50593"
                           xFract="0.77084479"
                           y3="4.16366"
                           yFract="0.49332464"
                           z3="8.56206"
                           zFract="0.38533123"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09559"
                           xFract="0.24829265"
                           y3="2.09923"
                           yFract="0.24872393"
                           z3="6.36502"
                           zFract="0.28645455"/>
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                           id="a25"
                           x3="4.20833"
                           xFract="0.4986173"
                           y3="6.33528"
                           yFract="0.75062559"
                           z3="4.23415"
                           zFract="0.19055581"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12138"
                           xFract="0.25134834"
                           y3="-0.0016"
                           yFract="-0.00018957"
                           z3="4.2384"
                           zFract="0.19074707"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="-0.03632"
                           xFract="-0.00430332"
                           y3="2.11307"
                           yFract="0.25036374"
                           z3="8.64722"
                           zFract="0.38916382"/>
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                           id="a30"
                           x3="4.19809"
                           xFract="0.49740403"
                           y3="0.00504"
                           yFract="0.00059716"
                           z3="6.40006"
                           zFract="0.2880315"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20757"
                           xFract="0.49852725"
                           y3="1.99929"
                           yFract="0.2368827"
                           z3="8.37267"
                           zFract="0.37680783"/>
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                           id="a33"
                           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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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75112559"
                           y3="4.20729"
                           yFract="0.49849408"
                           z3="4.20198"
                           zFract="0.18910801"/>
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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="0.74713152"
                           y3="-0.00252"
                           yFract="-0.00029858"
                           z3="4.27351"
                           zFract="0.19232718"/>
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                           xFract="0.24925829"
                           y3="4.22293"
                           yFract="0.50034716"
                           z3="4.20177"
                           zFract="0.18909856"/>
                     <atom elementType="Zn"
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                           xFract="0.00288863"
                           y3="0.03982"
                           yFract="0.00471801"
                           z3="6.35281"
                           zFract="0.28590504"/>
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                     <bond atomRefs2="a36 a64" order="S"/>
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                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
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                     <bond atomRefs2="a38 a64" order="S"/>
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                     <bond atomRefs2="a38 a70" order="S"/>
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                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
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                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="4.3490"
                           xFract="0.51528436"
                           y3="4.24916"
                           yFract="0.50345498"
                           z3="9.65772"
                           zFract="0.43464086"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20513"
                           xFract="0.49823815"
                           y3="6.39776"
                           yFract="0.75802844"
                           z3="8.46237"
                           zFract="0.38084473"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00101"
                           xFract="0.00011967"
                           y3="6.34351"
                           yFract="0.75160071"
                           z3="4.20661"
                           zFract="0.18931638"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1195"
                           xFract="0.25112559"
                           y3="6.33247"
                           yFract="0.75029265"
                           z3="6.37619"
                           zFract="0.28695725"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00803"
                           xFract="-0.00095142"
                           y3="4.23089"
                           yFract="0.50129028"
                           z3="6.33543"
                           zFract="0.28512286"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.30379"
                           xFract="0.74689455"
                           y3="6.30985"
                           yFract="0.74761256"
                           z3="6.35454"
                           zFract="0.2859829"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21603"
                           xFract="0.49952962"
                           y3="2.07064"
                           yFract="0.24533649"
                           z3="4.25646"
                           zFract="0.19155986"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.02938"
                           xFract="0.24044787"
                           y3="4.18264"
                           yFract="0.49557346"
                           z3="8.38309"
                           zFract="0.37727678"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.36521"
                           xFract="0.7541718"
                           y3="2.16046"
                           yFract="0.25597867"
                           z3="6.38862"
                           zFract="0.28751665"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.0801"
                           xFract="0.24645735"
                           y3="-0.00146"
                           yFract="-0.00017299"
                           z3="8.47116"
                           zFract="0.38124032"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26087"
                           xFract="0.50484242"
                           y3="4.26307"
                           yFract="0.50510308"
                           z3="6.22274"
                           zFract="0.28005131"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33678"
                           xFract="0.75080332"
                           y3="-0.0331"
                           yFract="-0.0039218"
                           z3="8.45044"
                           zFract="0.38030783"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.50493"
                           xFract="0.7707263"
                           y3="4.15994"
                           yFract="0.49288389"
                           z3="8.56512"
                           zFract="0.38546895"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09907"
                           xFract="0.24870498"
                           y3="2.0988"
                           yFract="0.24867299"
                           z3="6.36631"
                           zFract="0.2865126"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2084"
                           xFract="0.49862559"
                           y3="6.33525"
                           yFract="0.75062204"
                           z3="4.23227"
                           zFract="0.1904712"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11911"
                           xFract="0.25107938"
                           y3="-0.00201"
                           yFract="-0.00023815"
                           z3="4.24114"
                           zFract="0.19087039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03777"
                           xFract="-0.00447512"
                           y3="2.11192"
                           yFract="0.25022749"
                           z3="8.64793"
                           zFract="0.38919577"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19742"
                           xFract="0.49732464"
                           y3="0.00693"
                           yFract="0.00082109"
                           z3="6.40535"
                           zFract="0.28826958"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20754"
                           xFract="0.4985237"
                           y3="2.00271"
                           yFract="0.23728791"
                           z3="8.38184"
                           zFract="0.37722052"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33968"
                           xFract="0.75114692"
                           y3="4.20733"
                           yFract="0.49849882"
                           z3="4.20414"
                           zFract="0.18920522"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.30744"
                           xFract="0.74732701"
                           y3="-0.00249"
                           yFract="-0.00029502"
                           z3="4.2763"
                           zFract="0.19245275"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10515"
                           xFract="0.24942536"
                           y3="4.22192"
                           yFract="0.50022749"
                           z3="4.20301"
                           zFract="0.18915437"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02411"
                           xFract="0.00285664"
                           y3="0.03922"
                           yFract="0.00464692"
                           z3="6.35944"
                           zFract="0.28620342"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.05342"
                           xFract="-0.00632938"
                           y3="6.3310"
                           yFract="0.75011848"
                           z3="8.44266"
                           zFract="0.3799577"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00884"
                           xFract="-0.00104739"
                           y3="2.11175"
                           yFract="0.25020735"
                           z3="4.1988"
                           zFract="0.1889649"/>
                     <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="0.01315"
                           xFract="0.00155806"
                           y3="2.15189"
                           yFract="0.25496327"
                           z3="6.27108"
                           zFract="0.28222682"/>
                     <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="2.12903"
                           xFract="0.25225474"
                           y3="-0.17721"
                           yFract="-0.02099645"
                           z3="6.46341"
                           zFract="0.29088254"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.00666"
                           xFract="0.0007891"
                           y3="-0.02433"
                           yFract="-0.0028827"
                           z3="4.21236"
                           zFract="0.18957516"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01596"
                           xFract="-0.001891"
                           y3="-0.05932"
                           yFract="-0.00702844"
                           z3="8.56725"
                           zFract="0.38556481"/>
                     <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="2.15188"
                           xFract="0.25496209"
                           y3="2.07983"
                           yFract="0.24642536"
                           z3="4.25284"
                           zFract="0.19139694"/>
                     <atom elementType="O"
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                           x3="2.13484"
                           xFract="0.25294313"
                           y3="2.09682"
                           yFract="0.24843839"
                           z3="8.54457"
                           zFract="0.3845441"/>
                     <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"
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                           x3="4.23238"
                           xFract="0.50146682"
                           y3="2.28378"
                           yFract="0.27059005"
                           z3="6.34563"
                           zFract="0.28558191"/>
                     <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"
                           id="a55"
                           x3="6.31475"
                           xFract="0.74819313"
                           y3="0.01282"
                           yFract="0.00151896"
                           z3="6.41394"
                           zFract="0.28865617"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.35145"
                           xFract="0.51557464"
                           y3="4.24991"
                           yFract="0.50354384"
                           z3="9.66401"
                           zFract="0.43492394"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20539"
                           xFract="0.49826896"
                           y3="6.39665"
                           yFract="0.75789692"
                           z3="8.46583"
                           zFract="0.38100045"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00195"
                           xFract="0.00023104"
                           y3="6.34534"
                           yFract="0.75181754"
                           z3="4.20768"
                           zFract="0.18936454"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12034"
                           xFract="0.25122512"
                           y3="6.3381"
                           yFract="0.75095972"
                           z3="6.37836"
                           zFract="0.28705491"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00771"
                           xFract="-0.00091351"
                           y3="4.23152"
                           yFract="0.50136493"
                           z3="6.33652"
                           zFract="0.28517192"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.30252"
                           xFract="0.74674408"
                           y3="6.30992"
                           yFract="0.74762085"
                           z3="6.35643"
                           zFract="0.28606796"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2160"
                           xFract="0.49952607"
                           y3="2.07089"
                           yFract="0.24536611"
                           z3="4.25823"
                           zFract="0.19163951"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0274"
                           xFract="0.24021327"
                           y3="4.18239"
                           yFract="0.49554384"
                           z3="8.38627"
                           zFract="0.37741989"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.36338"
                           xFract="0.75395498"
                           y3="2.15903"
                           yFract="0.25580924"
                           z3="6.39036"
                           zFract="0.28759496"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07887"
                           xFract="0.24631161"
                           y3="-0.00129"
                           yFract="-0.00015284"
                           z3="8.47173"
                           zFract="0.38126598"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26126"
                           xFract="0.50488863"
                           y3="4.2644"
                           yFract="0.50526066"
                           z3="6.22318"
                           zFract="0.28007111"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33617"
                           xFract="0.75073104"
                           y3="-0.03294"
                           yFract="-0.00390284"
                           z3="8.45214"
                           zFract="0.38038434"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.50433"
                           xFract="0.77065521"
                           y3="4.1582"
                           yFract="0.49267773"
                           z3="8.56662"
                           zFract="0.38553645"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10074"
                           xFract="0.24890284"
                           y3="2.09872"
                           yFract="0.24866351"
                           z3="6.36697"
                           zFract="0.2865423"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20843"
                           xFract="0.49862915"
                           y3="6.33517"
                           yFract="0.75061256"
                           z3="4.23142"
                           zFract="0.19043294"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11798"
                           xFract="0.2509455"
                           y3="-0.00217"
                           yFract="-0.00025711"
                           z3="4.24241"
                           zFract="0.19092754"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03839"
                           xFract="-0.00454858"
                           y3="2.11133"
                           yFract="0.25015758"
                           z3="8.64825"
                           zFract="0.38921017"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19712"
                           xFract="0.4972891"
                           y3="0.00784"
                           yFract="0.00092891"
                           z3="6.40787"
                           zFract="0.28838299"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20745"
                           xFract="0.49851303"
                           y3="2.00441"
                           yFract="0.23748934"
                           z3="8.38637"
                           zFract="0.37742439"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33973"
                           xFract="0.75115284"
                           y3="4.20733"
                           yFract="0.49849882"
                           z3="4.20507"
                           zFract="0.18924707"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3083"
                           xFract="0.74742891"
                           y3="-0.00247"
                           yFract="-0.00029265"
                           z3="4.27771"
                           zFract="0.1925162"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10589"
                           xFract="0.24951303"
                           y3="4.22145"
                           yFract="0.5001718"
                           z3="4.20365"
                           zFract="0.18918317"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02383"
                           xFract="0.00282346"
                           y3="0.03897"
                           yFract="0.0046173"
                           z3="6.36252"
                           zFract="0.28634203"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.05571"
                           xFract="-0.00660071"
                           y3="6.33084"
                           yFract="0.75009953"
                           z3="8.44437"
                           zFract="0.38003465"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00884"
                           xFract="-0.00104739"
                           y3="2.11089"
                           yFract="0.25010545"
                           z3="4.20027"
                           zFract="0.18903105"/>
                     <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="0.01311"
                           xFract="0.00155332"
                           y3="2.15226"
                           yFract="0.25500711"
                           z3="6.27392"
                           zFract="0.28235464"/>
                     <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="2.12748"
                           xFract="0.25207109"
                           y3="-0.17761"
                           yFract="-0.02104384"
                           z3="6.46216"
                           zFract="0.29082628"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00569"
                           xFract="0.00067417"
                           y3="-0.02374"
                           yFract="-0.0028128"
                           z3="4.21416"
                           zFract="0.18965617"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01692"
                           xFract="-0.00200474"
                           y3="-0.06279"
                           yFract="-0.00743957"
                           z3="8.57076"
                           zFract="0.38572277"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25504502"
                           y3="2.0812"
                           yFract="0.24658768"
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                           zFract="0.19140639"/>
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                           xFract="0.25292417"
                           y3="2.09694"
                           yFract="0.24845261"
                           z3="8.54478"
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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="0.50132346"
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                           yFract="0.2707737"
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                           zFract="0.28567597"/>
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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="0.2500"
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                           xFract="0.25311967"
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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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.28">
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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="0.51599289"
                           y3="4.25052"
                           yFract="0.50361611"
                           z3="9.67429"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20547"
                           xFract="0.49827844"
                           y3="6.39537"
                           yFract="0.75774526"
                           z3="8.46935"
                           zFract="0.38115887"/>
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                           xFract="0.00029739"
                           y3="6.34685"
                           yFract="0.75199645"
                           z3="4.20885"
                           zFract="0.18941719"/>
                     <atom elementType="Ni"
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                           x3="2.12109"
                           xFract="0.25131398"
                           y3="6.34208"
                           yFract="0.75143128"
                           z3="6.3804"
                           zFract="0.28714671"/>
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                           id="a8"
                           x3="-0.00736"
                           xFract="-0.00087204"
                           y3="4.2321"
                           yFract="0.50143365"
                           z3="6.33763"
                           zFract="0.28522187"/>
                     <atom elementType="Ni"
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                           x3="6.30133"
                           xFract="0.74660308"
                           y3="6.30998"
                           yFract="0.74762796"
                           z3="6.35827"
                           zFract="0.28615077"/>
                     <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="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21592"
                           xFract="0.49951659"
                           y3="2.07146"
                           yFract="0.24543365"
                           z3="4.25976"
                           zFract="0.19170837"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0262"
                           xFract="0.24007109"
                           y3="4.18214"
                           yFract="0.49551422"
                           z3="8.38947"
                           zFract="0.37756391"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.36164"
                           xFract="0.75374882"
                           y3="2.15773"
                           yFract="0.25565521"
                           z3="6.39226"
                           zFract="0.28768047"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07794"
                           xFract="0.24620142"
                           y3="-0.00092"
                           yFract="-0.000109"
                           z3="8.47264"
                           zFract="0.38130693"/>
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                           x3="4.26148"
                           xFract="0.50491469"
                           y3="4.26557"
                           yFract="0.50539929"
                           z3="6.2236"
                           zFract="0.28009001"/>
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                           x3="6.33525"
                           xFract="0.75062204"
                           y3="-0.03269"
                           yFract="-0.00387322"
                           z3="8.45406"
                           zFract="0.38047075"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.50353"
                           xFract="0.77056043"
                           y3="4.15665"
                           yFract="0.49249408"
                           z3="8.56808"
                           zFract="0.38560216"/>
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                           id="a24"
                           x3="2.1023"
                           xFract="0.24908768"
                           y3="2.09888"
                           yFract="0.24868246"
                           z3="6.36766"
                           zFract="0.28657336"/>
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                           id="a25"
                           x3="4.20846"
                           xFract="0.4986327"
                           y3="6.33498"
                           yFract="0.75059005"
                           z3="4.23072"
                           zFract="0.19040144"/>
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                           x3="2.11683"
                           xFract="0.25080924"
                           y3="-0.00224"
                           yFract="-0.0002654"
                           z3="4.24351"
                           zFract="0.19097705"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03882"
                           xFract="-0.00459953"
                           y3="2.11066"
                           yFract="0.2500782"
                           z3="8.64848"
                           zFract="0.38922052"/>
                     <atom elementType="Cu"
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                           x3="4.19689"
                           xFract="0.49726185"
                           y3="0.00871"
                           yFract="0.00103199"
                           z3="6.41021"
                           zFract="0.2884883"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20722"
                           xFract="0.49848578"
                           y3="2.00612"
                           yFract="0.23769194"
                           z3="8.39092"
                           zFract="0.37762916"/>
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                           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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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75115047"
                           y3="4.20726"
                           yFract="0.49849052"
                           z3="4.20572"
                           zFract="0.18927633"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74754028"
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                     <bond atomRefs2="a37 a60" order="S"/>
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                     <bond atomRefs2="a40 a68" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.35795"
                           xFract="0.51634479"
                           y3="4.25103"
                           yFract="0.50367654"
                           z3="9.68293"
                           zFract="0.43577543"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20555"
                           xFract="0.49828791"
                           y3="6.39431"
                           yFract="0.75761967"
                           z3="8.47231"
                           zFract="0.38129208"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00298"
                           xFract="0.00035308"
                           y3="6.34813"
                           yFract="0.7521481"
                           z3="4.20984"
                           zFract="0.18946175"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12173"
                           xFract="0.25138981"
                           y3="6.34543"
                           yFract="0.7518282"
                           z3="6.3821"
                           zFract="0.28722322"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00706"
                           xFract="-0.00083649"
                           y3="4.23259"
                           yFract="0.50149171"
                           z3="6.33857"
                           zFract="0.28526418"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.30032"
                           xFract="0.74648341"
                           y3="6.31003"
                           yFract="0.74763389"
                           z3="6.35982"
                           zFract="0.28622052"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21585"
                           xFract="0.49950829"
                           y3="2.07194"
                           yFract="0.24549052"
                           z3="4.26105"
                           zFract="0.19176643"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0252"
                           xFract="0.23995261"
                           y3="4.18193"
                           yFract="0.49548934"
                           z3="8.39216"
                           zFract="0.37768497"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.36017"
                           xFract="0.75357464"
                           y3="2.15664"
                           yFract="0.25552607"
                           z3="6.39386"
                           zFract="0.28775248"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07716"
                           xFract="0.246109"
                           y3="-0.0006"
                           yFract="-0.00007109"
                           z3="8.47342"
                           zFract="0.38134203"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26167"
                           xFract="0.5049372"
                           y3="4.26655"
                           yFract="0.5055154"
                           z3="6.22396"
                           zFract="0.28010621"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33449"
                           xFract="0.75053199"
                           y3="-0.03248"
                           yFract="-0.00384834"
                           z3="8.45567"
                           zFract="0.3805432"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.50286"
                           xFract="0.77048104"
                           y3="4.15534"
                           yFract="0.49233886"
                           z3="8.56932"
                           zFract="0.38565797"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10361"
                           xFract="0.24924289"
                           y3="2.09903"
                           yFract="0.24870024"
                           z3="6.36825"
                           zFract="0.28659991"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20849"
                           xFract="0.49863626"
                           y3="6.33482"
                           yFract="0.75057109"
                           z3="4.23013"
                           zFract="0.19037489"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11586"
                           xFract="0.25069431"
                           y3="-0.0023"
                           yFract="-0.00027251"
                           z3="4.24444"
                           zFract="0.1910189"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03918"
                           xFract="-0.00464218"
                           y3="2.1101"
                           yFract="0.25001185"
                           z3="8.64868"
                           zFract="0.38922952"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.1967"
                           xFract="0.49723934"
                           y3="0.00944"
                           yFract="0.00111848"
                           z3="6.41217"
                           zFract="0.28857651"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20703"
                           xFract="0.49846327"
                           y3="2.00756"
                           yFract="0.23786256"
                           z3="8.39475"
                           zFract="0.37780153"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3397"
                           xFract="0.75114929"
                           y3="4.20721"
                           yFract="0.4984846"
                           z3="4.20628"
                           zFract="0.18930153"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31003"
                           xFract="0.74763389"
                           y3="-0.00235"
                           yFract="-0.00027844"
                           z3="4.28045"
                           zFract="0.19263951"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1074"
                           xFract="0.24969194"
                           y3="4.22066"
                           yFract="0.5000782"
                           z3="4.20495"
                           zFract="0.18924167"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02278"
                           xFract="0.00269905"
                           y3="0.03866"
                           yFract="0.00458057"
                           z3="6.36742"
                           zFract="0.28656256"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.05966"
                           xFract="-0.00706872"
                           y3="6.32994"
                           yFract="0.74999289"
                           z3="8.44763"
                           zFract="0.38018137"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.0088"
                           xFract="-0.00104265"
                           y3="2.10932"
                           yFract="0.24991943"
                           z3="4.20291"
                           zFract="0.18914986"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.01294"
                           xFract="0.00153318"
                           y3="2.15282"
                           yFract="0.25507346"
                           z3="6.27905"
                           zFract="0.28258551"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.12449"
                           xFract="0.25171682"
                           y3="-0.17729"
                           yFract="-0.02100592"
                           z3="6.45974"
                           zFract="0.29071737"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.00439"
                           xFract="0.00052014"
                           y3="-0.02275"
                           yFract="-0.0026955"
                           z3="4.21743"
                           zFract="0.18980333"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01822"
                           xFract="-0.00215877"
                           y3="-0.06933"
                           yFract="-0.00821445"
                           z3="8.57728"
                           zFract="0.3860162"/>
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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"
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                           xFract="0.25513152"
                           y3="2.08303"
                           yFract="0.2468045"
                           z3="4.25338"
                           zFract="0.19142124"/>
                     <atom elementType="O"
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                           x3="2.13406"
                           xFract="0.25285071"
                           y3="2.0966"
                           yFract="0.24841232"
                           z3="8.5454"
                           zFract="0.38458146"/>
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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="4.22947"
                           xFract="0.50112204"
                           y3="2.28831"
                           yFract="0.27112678"
                           z3="6.35162"
                           zFract="0.28585149"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
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                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.36077"
                           xFract="0.51667891"
                           y3="4.25269"
                           yFract="0.50387322"
                           z3="9.69238"
                           zFract="0.43620072"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20449"
                           xFract="0.49816232"
                           y3="6.39191"
                           yFract="0.75733531"
                           z3="8.47748"
                           zFract="0.38152475"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0013"
                           xFract="0.00015403"
                           y3="6.34801"
                           yFract="0.75213389"
                           z3="4.21231"
                           zFract="0.18957291"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1224"
                           xFract="0.25146919"
                           y3="6.33997"
                           yFract="0.75118128"
                           z3="6.38399"
                           zFract="0.28730828"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00606"
                           xFract="-0.00071801"
                           y3="4.23324"
                           yFract="0.50156872"
                           z3="6.34056"
                           zFract="0.28535374"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.2992"
                           xFract="0.74635071"
                           y3="6.30987"
                           yFract="0.74761493"
                           z3="6.36222"
                           zFract="0.28632853"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21537"
                           xFract="0.49945142"
                           y3="2.07329"
                           yFract="0.24565047"
                           z3="4.26224"
                           zFract="0.19181998"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.02864"
                           xFract="0.24036019"
                           y3="4.18173"
                           yFract="0.49546564"
                           z3="8.39596"
                           zFract="0.37785599"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35836"
                           xFract="0.75336019"
                           y3="2.15592"
                           yFract="0.25544076"
                           z3="6.39722"
                           zFract="0.28790369"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07708"
                           xFract="0.24609953"
                           y3="0.00034"
                           yFract="0.00004028"
                           z3="8.47581"
                           zFract="0.38144959"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26092"
                           xFract="0.50484834"
                           y3="4.26696"
                           yFract="0.50556398"
                           z3="6.22479"
                           zFract="0.28014356"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33207"
                           xFract="0.75024526"
                           y3="-0.03218"
                           yFract="-0.0038128"
                           z3="8.45926"
                           zFract="0.38070477"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.50214"
                           xFract="0.77039573"
                           y3="4.1540"
                           yFract="0.49218009"
                           z3="8.57122"
                           zFract="0.38574347"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10491"
                           xFract="0.24939692"
                           y3="2.10057"
                           yFract="0.2488827"
                           z3="6.3693"
                           zFract="0.28664716"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20847"
                           xFract="0.49863389"
                           y3="6.33448"
                           yFract="0.75053081"
                           z3="4.23018"
                           zFract="0.19037714"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11495"
                           xFract="0.25058649"
                           y3="-0.00168"
                           yFract="-0.00019905"
                           z3="4.24487"
                           zFract="0.19103825"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03896"
                           xFract="-0.00461611"
                           y3="2.1091"
                           yFract="0.24989336"
                           z3="8.64884"
                           zFract="0.38923672"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19659"
                           xFract="0.4972263"
                           y3="0.01027"
                           yFract="0.00121682"
                           z3="6.41433"
                           zFract="0.28867372"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20601"
                           xFract="0.49834242"
                           y3="2.00995"
                           yFract="0.23814573"
                           z3="8.40062"
                           zFract="0.37806571"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33992"
                           xFract="0.75117536"
                           y3="4.20689"
                           yFract="0.49844668"
                           z3="4.20667"
                           zFract="0.18931908"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31102"
                           xFract="0.74775118"
                           y3="-0.00205"
                           yFract="-0.00024289"
                           z3="4.28274"
                           zFract="0.19274257"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10836"
                           xFract="0.24980569"
                           y3="4.22057"
                           yFract="0.50006754"
                           z3="4.20666"
                           zFract="0.18931863"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02063"
                           xFract="0.00244431"
                           y3="0.03896"
                           yFract="0.00461611"
                           z3="6.36954"
                           zFract="0.28665797"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.06214"
                           xFract="-0.00736256"
                           y3="6.32751"
                           yFract="0.74970498"
                           z3="8.45049"
                           zFract="0.38031008"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00878"
                           xFract="-0.00104028"
                           y3="2.10861"
                           yFract="0.24983531"
                           z3="4.20504"
                           zFract="0.18924572"/>
                     <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="0.01292"
                           xFract="0.00153081"
                           y3="2.15278"
                           yFract="0.25506872"
                           z3="6.28267"
                           zFract="0.28274842"/>
                     <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="2.12232"
                           xFract="0.25145972"
                           y3="-0.17344"
                           yFract="-0.02054976"
                           z3="6.45949"
                           zFract="0.29070612"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00392"
                           xFract="0.00046445"
                           y3="-0.02223"
                           yFract="-0.00263389"
                           z3="4.21925"
                           zFract="0.18988524"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0181"
                           xFract="-0.00214455"
                           y3="-0.07448"
                           yFract="-0.00882464"
                           z3="8.58211"
                           zFract="0.38623357"/>
                     <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="0.25503673"
                           y3="2.08341"
                           yFract="0.24684953"
                           z3="4.25359"
                           zFract="0.19143069"/>
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                           xFract="0.25272867"
                           y3="2.09473"
                           yFract="0.24819076"
                           z3="8.54684"
                           zFract="0.38464626"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.501109"
                           y3="2.29008"
                           yFract="0.27133649"
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                           zFract="0.28600405"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.74417654"
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                           xFract="0.74267536"
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                           xFract="0.0000"
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                           xFract="-0.00722156"
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                           yFract="0.74764218"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           x3="2.13855"
                           xFract="0.2533827"
                           y3="4.37887"
                           yFract="0.51882346"
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                           xFract="0.0000"
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                           yFract="0.50856754"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.33">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.51717891"
                           y3="4.25519"
                           yFract="0.50416943"
                           z3="9.70656"
                           zFract="0.43683888"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.49797512"
                           y3="6.38831"
                           yFract="0.75690877"
                           z3="8.48524"
                           zFract="0.38187399"/>
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                           x3="-0.00121"
                           xFract="-0.00014336"
                           y3="6.34785"
                           yFract="0.75211493"
                           z3="4.21602"
                           zFract="0.18973987"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12341"
                           xFract="0.25158886"
                           y3="6.33178"
                           yFract="0.7502109"
                           z3="6.38681"
                           zFract="0.28743519"/>
                     <atom elementType="Ni"
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                           x3="-0.00455"
                           xFract="-0.0005391"
                           y3="4.23421"
                           yFract="0.50168365"
                           z3="6.34355"
                           zFract="0.2854883"/>
                     <atom elementType="Ni"
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                           x3="6.29752"
                           xFract="0.74615166"
                           y3="6.30962"
                           yFract="0.74758531"
                           z3="6.36581"
                           zFract="0.2864901"/>
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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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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21464"
                           xFract="0.49936493"
                           y3="2.07531"
                           yFract="0.24588981"
                           z3="4.26404"
                           zFract="0.19190099"/>
                     <atom elementType="Mg"
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                           x3="2.03381"
                           xFract="0.24097275"
                           y3="4.18144"
                           yFract="0.49543128"
                           z3="8.40166"
                           zFract="0.37811251"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35564"
                           xFract="0.75303791"
                           y3="2.15485"
                           yFract="0.25531398"
                           z3="6.40226"
                           zFract="0.28813051"/>
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                           id="a19"
                           x3="2.07696"
                           xFract="0.24608531"
                           y3="0.00174"
                           yFract="0.00020616"
                           z3="8.47941"
                           zFract="0.38161161"/>
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                           x3="4.2598"
                           xFract="0.50471564"
                           y3="4.26758"
                           yFract="0.50563744"
                           z3="6.22604"
                           zFract="0.28019982"/>
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                           x3="6.32844"
                           xFract="0.74981517"
                           y3="-0.03173"
                           yFract="-0.00375948"
                           z3="8.46463"
                           zFract="0.38094644"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.50105"
                           xFract="0.77026659"
                           y3="4.15198"
                           yFract="0.49194076"
                           z3="8.57408"
                           zFract="0.38587219"/>
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                           id="a24"
                           x3="2.10687"
                           xFract="0.24962915"
                           y3="2.10288"
                           yFract="0.2491564"
                           z3="6.37089"
                           zFract="0.28671872"/>
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                           x3="4.20844"
                           xFract="0.49863033"
                           y3="6.33398"
                           yFract="0.75047156"
                           z3="4.23025"
                           zFract="0.19038029"/>
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                           x3="2.1136"
                           xFract="0.25042654"
                           y3="-0.00076"
                           yFract="-0.00009005"
                           z3="4.24553"
                           zFract="0.19106796"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03863"
                           xFract="-0.00457701"
                           y3="2.1076"
                           yFract="0.24971564"
                           z3="8.64907"
                           zFract="0.38924707"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19643"
                           xFract="0.49720735"
                           y3="0.01152"
                           yFract="0.00136493"
                           z3="6.41758"
                           zFract="0.28881998"/>
                     <atom elementType="Cu"
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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="a32"
                           x3="4.20448"
                           xFract="0.49816114"
                           y3="2.01355"
                           yFract="0.23857227"
                           z3="8.40942"
                           zFract="0.37846175"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75121445"
                           y3="4.20642"
                           yFract="0.498391"
                           z3="4.20727"
                           zFract="0.18934608"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
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                     <bond atomRefs2="a38 a64" order="S"/>
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                     <bond atomRefs2="a40 a68" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.36834"
                           xFract="0.51757583"
                           y3="4.25716"
                           yFract="0.50440284"
                           z3="9.71779"
                           zFract="0.43734428"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20165"
                           xFract="0.49782583"
                           y3="6.38546"
                           yFract="0.75657109"
                           z3="8.49139"
                           zFract="0.38215077"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.0032"
                           xFract="-0.00037915"
                           y3="6.34771"
                           yFract="0.75209834"
                           z3="4.21896"
                           zFract="0.18987219"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1242"
                           xFract="0.25168246"
                           y3="6.32529"
                           yFract="0.74944194"
                           z3="6.38904"
                           zFract="0.28753555"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00335"
                           xFract="-0.00039692"
                           y3="4.23498"
                           yFract="0.50177488"
                           z3="6.34591"
                           zFract="0.28559451"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.29619"
                           xFract="0.74599408"
                           y3="6.30943"
                           yFract="0.7475628"
                           z3="6.36866"
                           zFract="0.28661836"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21406"
                           xFract="0.49929621"
                           y3="2.07691"
                           yFract="0.24607938"
                           z3="4.26546"
                           zFract="0.1919649"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0379"
                           xFract="0.24145735"
                           y3="4.1812"
                           yFract="0.49540284"
                           z3="8.40618"
                           zFract="0.37831593"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35349"
                           xFract="0.75278318"
                           y3="2.1540"
                           yFract="0.25521327"
                           z3="6.40626"
                           zFract="0.28831053"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07686"
                           xFract="0.24607346"
                           y3="0.00286"
                           yFract="0.00033886"
                           z3="8.48226"
                           zFract="0.38173987"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25891"
                           xFract="0.50461019"
                           y3="4.26807"
                           yFract="0.5056955"
                           z3="6.22704"
                           zFract="0.28024482"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32556"
                           xFract="0.74947393"
                           y3="-0.03137"
                           yFract="-0.00371682"
                           z3="8.46889"
                           zFract="0.38113816"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.50019"
                           xFract="0.77016469"
                           y3="4.15038"
                           yFract="0.49175118"
                           z3="8.57635"
                           zFract="0.38597435"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10842"
                           xFract="0.2498128"
                           y3="2.10472"
                           yFract="0.24937441"
                           z3="6.37214"
                           zFract="0.28677498"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20842"
                           xFract="0.49862796"
                           y3="6.33358"
                           yFract="0.75042417"
                           z3="4.2303"
                           zFract="0.19038254"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11252"
                           xFract="0.25029858"
                           y3="-0.00003"
                           yFract="-0.00000355"
                           z3="4.24605"
                           zFract="0.19109136"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03837"
                           xFract="-0.00454621"
                           y3="2.10641"
                           yFract="0.24957464"
                           z3="8.64925"
                           zFract="0.38925518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.1963"
                           xFract="0.49719194"
                           y3="0.01252"
                           yFract="0.00148341"
                           z3="6.42016"
                           zFract="0.28893609"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20327"
                           xFract="0.49801777"
                           y3="2.0164"
                           yFract="0.23890995"
                           z3="8.4164"
                           zFract="0.37877588"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34051"
                           xFract="0.75124526"
                           y3="4.20605"
                           yFract="0.49834716"
                           z3="4.20775"
                           zFract="0.18936769"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31367"
                           xFract="0.74806517"
                           y3="-0.00125"
                           yFract="-0.0001481"
                           z3="4.28889"
                           zFract="0.19301935"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11093"
                           xFract="0.25011019"
                           y3="4.22033"
                           yFract="0.5000391"
                           z3="4.21126"
                           zFract="0.18952565"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01484"
                           xFract="0.00175829"
                           y3="0.03976"
                           yFract="0.0047109"
                           z3="6.37524"
                           zFract="0.28691449"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0688"
                           xFract="-0.00815166"
                           y3="6.32096"
                           yFract="0.74892891"
                           z3="8.45817"
                           zFract="0.38065572"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00874"
                           xFract="-0.00103555"
                           y3="2.10669"
                           yFract="0.24960782"
                           z3="4.21079"
                           zFract="0.1895045"/>
                     <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="0.01288"
                           xFract="0.00152607"
                           y3="2.15267"
                           yFract="0.25505569"
                           z3="6.29241"
                           zFract="0.28318677"/>
                     <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"
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                           x3="2.11648"
                           xFract="0.25076777"
                           y3="-0.16308"
                           yFract="-0.01932227"
                           z3="6.45883"
                           zFract="0.29067642"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.00264"
                           xFract="0.0003128"
                           y3="-0.02083"
                           yFract="-0.00246801"
                           z3="4.22413"
                           zFract="0.19010486"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.002109"
                           y3="-0.08833"
                           yFract="-0.01046564"
                           z3="8.59509"
                           zFract="0.38681773"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.25477962"
                           y3="2.08442"
                           yFract="0.24696919"
                           z3="4.25412"
                           zFract="0.19145455"/>
                     <atom elementType="O"
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                           x3="2.13025"
                           xFract="0.25239929"
                           y3="2.08971"
                           yFract="0.24759597"
                           z3="8.5507"
                           zFract="0.38481998"/>
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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="4.22906"
                           xFract="0.50107346"
                           y3="2.29486"
                           yFract="0.27190284"
                           z3="6.36411"
                           zFract="0.28641359"/>
                     <atom elementType="O"
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                           x3="6.3300"
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                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.3688"
                           xFract="0.51763033"
                           y3="4.26072"
                           yFract="0.50482464"
                           z3="9.72279"
                           zFract="0.43756931"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19981"
                           xFract="0.49760782"
                           y3="6.38426"
                           yFract="0.75642891"
                           z3="8.49848"
                           zFract="0.38246985"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00416"
                           xFract="-0.00049289"
                           y3="6.34604"
                           yFract="0.75190047"
                           z3="4.22278"
                           zFract="0.1900441"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12462"
                           xFract="0.25173223"
                           y3="6.32858"
                           yFract="0.74983175"
                           z3="6.39181"
                           zFract="0.28766022"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.0037"
                           xFract="-0.00043839"
                           y3="4.23554"
                           yFract="0.50184123"
                           z3="6.35018"
                           zFract="0.28578668"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.29593"
                           xFract="0.74596327"
                           y3="6.30834"
                           yFract="0.74743365"
                           z3="6.37216"
                           zFract="0.28677588"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21386"
                           xFract="0.49927251"
                           y3="2.07746"
                           yFract="0.24614455"
                           z3="4.26611"
                           zFract="0.19199415"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.04183"
                           xFract="0.24192299"
                           y3="4.18157"
                           yFract="0.49544668"
                           z3="8.41132"
                           zFract="0.37854725"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35284"
                           xFract="0.75270616"
                           y3="2.15501"
                           yFract="0.25533294"
                           z3="6.41093"
                           zFract="0.2885207"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07675"
                           xFract="0.24606043"
                           y3="0.00257"
                           yFract="0.0003045"
                           z3="8.48369"
                           zFract="0.38180423"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25931"
                           xFract="0.50465758"
                           y3="4.26868"
                           yFract="0.50576777"
                           z3="6.22747"
                           zFract="0.28026418"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32289"
                           xFract="0.74915758"
                           y3="-0.03266"
                           yFract="-0.00386967"
                           z3="8.47412"
                           zFract="0.38137354"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.50041"
                           xFract="0.77019076"
                           y3="4.14924"
                           yFract="0.49161611"
                           z3="8.57894"
                           zFract="0.38609091"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10814"
                           xFract="0.24977962"
                           y3="2.10635"
                           yFract="0.24956754"
                           z3="6.37397"
                           zFract="0.28685734"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20854"
                           xFract="0.49864218"
                           y3="6.33442"
                           yFract="0.7505237"
                           z3="4.23206"
                           zFract="0.19046175"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11264"
                           xFract="0.2503128"
                           y3="0.00054"
                           yFract="0.00006398"
                           z3="4.2468"
                           zFract="0.19112511"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03748"
                           xFract="-0.00444076"
                           y3="2.10462"
                           yFract="0.24936256"
                           z3="8.64987"
                           zFract="0.38928308"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19471"
                           xFract="0.49700355"
                           y3="0.01221"
                           yFract="0.00144668"
                           z3="6.42188"
                           zFract="0.2890135"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20191"
                           xFract="0.49785664"
                           y3="2.01776"
                           yFract="0.23907109"
                           z3="8.42272"
                           zFract="0.37906031"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34198"
                           xFract="0.75141943"
                           y3="4.20524"
                           yFract="0.49825118"
                           z3="4.20965"
                           zFract="0.1894532"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31333"
                           xFract="0.74802488"
                           y3="-0.00035"
                           yFract="-0.00004147"
                           z3="4.29139"
                           zFract="0.19313186"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1101"
                           xFract="0.25001185"
                           y3="4.22136"
                           yFract="0.50016114"
                           z3="4.21212"
                           zFract="0.18956436"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01321"
                           xFract="0.00156517"
                           y3="0.03937"
                           yFract="0.00466469"
                           z3="6.37811"
                           zFract="0.28704365"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.07169"
                           xFract="-0.00849408"
                           y3="6.31943"
                           yFract="0.74874763"
                           z3="8.4631"
                           zFract="0.38087759"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00932"
                           xFract="-0.00110427"
                           y3="2.10718"
                           yFract="0.24966588"
                           z3="4.21388"
                           zFract="0.18964356"/>
                     <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="0.0130"
                           xFract="0.00154028"
                           y3="2.15318"
                           yFract="0.25511611"
                           z3="6.29722"
                           zFract="0.28340324"/>
                     <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="2.11422"
                           xFract="0.2505"
                           y3="-0.16287"
                           yFract="-0.01929739"
                           z3="6.46163"
                           zFract="0.29080243"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00255"
                           xFract="0.00030213"
                           y3="-0.02078"
                           yFract="-0.00246209"
                           z3="4.22437"
                           zFract="0.19011566"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01786"
                           xFract="-0.00211611"
                           y3="-0.09621"
                           yFract="-0.01139929"
                           z3="8.60144"
                           zFract="0.38710351"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.14872"
                           xFract="0.25458768"
                           y3="2.08488"
                           yFract="0.2470237"
                           z3="4.2545"
                           zFract="0.19147165"/>
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                           xFract="0.2523128"
                           y3="2.08891"
                           yFract="0.24750118"
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                           zFract="0.3850171"/>
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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="0.50110308"
                           y3="2.2960"
                           yFract="0.27203791"
                           z3="6.36943"
                           zFract="0.28665302"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           y3="0.0117"
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                           yFract="0.74761374"
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                           xFract="0.2500"
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                           xFract="0.25393365"
                           y3="4.38624"
                           yFract="0.51969668"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.38">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.51773578"
                           y3="4.26193"
                           yFract="0.50496801"
                           z3="9.72727"
                           zFract="0.43777093"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.19924"
                           xFract="0.49754028"
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                           yFract="0.75641114"
                           z3="8.50088"
                           zFract="0.38257786"/>
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                           xFract="-0.00050592"
                           y3="6.3454"
                           yFract="0.75182464"
                           z3="4.22406"
                           zFract="0.19010171"/>
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                           id="a7"
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                           xFract="0.25174289"
                           y3="6.3308"
                           yFract="0.75009479"
                           z3="6.39282"
                           zFract="0.28770567"/>
                     <atom elementType="Ni"
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                           xFract="-0.00047512"
                           y3="4.23569"
                           yFract="0.501859"
                           z3="6.35183"
                           zFract="0.28586094"/>
                     <atom elementType="Ni"
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                           x3="6.29598"
                           xFract="0.74596919"
                           y3="6.3079"
                           yFract="0.74738152"
                           z3="6.37338"
                           zFract="0.28683078"/>
                     <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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21385"
                           xFract="0.49927133"
                           y3="2.07748"
                           yFract="0.24614692"
                           z3="4.26626"
                           zFract="0.1920009"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.04285"
                           xFract="0.24204384"
                           y3="4.18181"
                           yFract="0.49547512"
                           z3="8.41308"
                           zFract="0.37862646"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35285"
                           xFract="0.75270735"
                           y3="2.15554"
                           yFract="0.25539573"
                           z3="6.41251"
                           zFract="0.28859181"/>
                     <atom elementType="Mg"
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                           x3="2.07666"
                           xFract="0.24604976"
                           y3="0.00227"
                           yFract="0.00026896"
                           z3="8.48401"
                           zFract="0.38181863"/>
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                           id="a20"
                           x3="4.25959"
                           xFract="0.50469076"
                           y3="4.26895"
                           yFract="0.50579976"
                           z3="6.22747"
                           zFract="0.28026418"/>
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                           xFract="0.74906991"
                           y3="-0.03332"
                           yFract="-0.00394787"
                           z3="8.47586"
                           zFract="0.38145185"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.50062"
                           xFract="0.77021564"
                           y3="4.14893"
                           yFract="0.49157938"
                           z3="8.57985"
                           zFract="0.38613186"/>
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                           id="a24"
                           x3="2.10779"
                           xFract="0.24973815"
                           y3="2.10683"
                           yFract="0.24962441"
                           z3="6.37465"
                           zFract="0.28688794"/>
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                           x3="4.20862"
                           xFract="0.49865166"
                           y3="6.33485"
                           yFract="0.75057464"
                           z3="4.23284"
                           zFract="0.19049685"/>
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                           x3="2.11281"
                           xFract="0.25033294"
                           y3="0.00067"
                           yFract="0.00007938"
                           z3="4.24708"
                           zFract="0.19113771"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03714"
                           xFract="-0.00440047"
                           y3="2.10396"
                           yFract="0.24928436"
                           z3="8.65019"
                           zFract="0.38929748"/>
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                           x3="4.19401"
                           xFract="0.49692062"
                           y3="0.01194"
                           yFract="0.00141469"
                           z3="6.42234"
                           zFract="0.2890342"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.20152"
                           xFract="0.49781043"
                           y3="2.01793"
                           yFract="0.23909123"
                           z3="8.4246"
                           zFract="0.37914491"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75149289"
                           y3="4.20495"
                           yFract="0.49821682"
                           z3="4.21045"
                           zFract="0.1894892"/>
                     <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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                           xFract="0.74798934"
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                           yFract="-0.00000237"
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                           zFract="0.19316562"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a35 a80" order="S"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
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                     <bond atomRefs2="a38 a64" order="S"/>
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                     <bond atomRefs2="a38 a70" order="S"/>
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                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.37767"
                           xFract="0.51868128"
                           y3="4.27279"
                           yFract="0.50625474"
                           z3="9.76757"
                           zFract="0.43958461"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19418"
                           xFract="0.49694076"
                           y3="6.38282"
                           yFract="0.75625829"
                           z3="8.52255"
                           zFract="0.38355311"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00533"
                           xFract="-0.00063152"
                           y3="6.33973"
                           yFract="0.75115284"
                           z3="4.23562"
                           zFract="0.19062196"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12557"
                           xFract="0.25184479"
                           y3="6.35082"
                           yFract="0.75246682"
                           z3="6.40193"
                           zFract="0.28811566"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00675"
                           xFract="-0.00079976"
                           y3="4.23698"
                           yFract="0.50201185"
                           z3="6.36668"
                           zFract="0.28652925"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.29641"
                           xFract="0.74602014"
                           y3="6.3040"
                           yFract="0.74691943"
                           z3="6.38431"
                           zFract="0.28732268"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21377"
                           xFract="0.49926185"
                           y3="2.07765"
                           yFract="0.24616706"
                           z3="4.26755"
                           zFract="0.19205896"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.05202"
                           xFract="0.24313033"
                           y3="4.18393"
                           yFract="0.4957263"
                           z3="8.42891"
                           zFract="0.37933888"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35294"
                           xFract="0.75271801"
                           y3="2.16024"
                           yFract="0.25595261"
                           z3="6.42672"
                           zFract="0.28923132"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07582"
                           xFract="0.24595024"
                           y3="-0.00043"
                           yFract="-0.00005095"
                           z3="8.48684"
                           zFract="0.38194599"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26216"
                           xFract="0.50499526"
                           y3="4.27134"
                           yFract="0.50608294"
                           z3="6.22748"
                           zFract="0.28026463"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31547"
                           xFract="0.74827844"
                           y3="-0.03929"
                           yFract="-0.00465521"
                           z3="8.49155"
                           zFract="0.38215797"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.50245"
                           xFract="0.77043246"
                           y3="4.14614"
                           yFract="0.49124882"
                           z3="8.58801"
                           zFract="0.3864991"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10464"
                           xFract="0.24936493"
                           y3="2.11115"
                           yFract="0.25013626"
                           z3="6.38079"
                           zFract="0.28716427"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20928"
                           xFract="0.49872986"
                           y3="6.33873"
                           yFract="0.75103436"
                           z3="4.23978"
                           zFract="0.19080918"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11435"
                           xFract="0.2505154"
                           y3="0.00187"
                           yFract="0.00022156"
                           z3="4.24963"
                           zFract="0.19125248"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03403"
                           xFract="-0.00403199"
                           y3="2.09801"
                           yFract="0.24857938"
                           z3="8.65303"
                           zFract="0.38942529"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18772"
                           xFract="0.49617536"
                           y3="0.00946"
                           yFract="0.00112085"
                           z3="6.4265"
                           zFract="0.28922142"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.19794"
                           xFract="0.49738626"
                           y3="2.01949"
                           yFract="0.23927607"
                           z3="8.44144"
                           zFract="0.37990279"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34816"
                           xFract="0.75215166"
                           y3="4.20233"
                           yFract="0.4979064"
                           z3="4.21773"
                           zFract="0.18981683"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31035"
                           xFract="0.7476718"
                           y3="0.00295"
                           yFract="0.00034953"
                           z3="4.29891"
                           zFract="0.1934703"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10471"
                           xFract="0.24937322"
                           y3="4.2264"
                           yFract="0.50075829"
                           z3="4.21316"
                           zFract="0.18961116"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00943"
                           xFract="0.0011173"
                           y3="0.03674"
                           yFract="0.00435308"
                           z3="6.38774"
                           zFract="0.28747705"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08088"
                           xFract="-0.00958294"
                           y3="6.31759"
                           yFract="0.74852962"
                           z3="8.48128"
                           zFract="0.38169577"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.01196"
                           xFract="-0.00141706"
                           y3="2.11048"
                           yFract="0.25005687"
                           z3="4.22399"
                           zFract="0.19009856"/>
                     <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="0.01347"
                           xFract="0.00159597"
                           y3="2.15553"
                           yFract="0.25539455"
                           z3="6.31333"
                           zFract="0.28412826"/>
                     <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="2.10724"
                           xFract="0.24967299"
                           y3="-0.16774"
                           yFract="-0.01987441"
                           z3="6.47456"
                           zFract="0.29138434"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.00281"
                           xFract="0.00033294"
                           y3="-0.02164"
                           yFract="-0.00256398"
                           z3="4.22272"
                           zFract="0.1900414"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01862"
                           xFract="-0.00220616"
                           y3="-0.12362"
                           yFract="-0.01464692"
                           z3="8.62199"
                           zFract="0.38802835"/>
                     <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"
                           id="a50"
                           x3="2.14305"
                           xFract="0.25391588"
                           y3="2.08689"
                           yFract="0.24726185"
                           z3="4.25599"
                           zFract="0.1915387"/>
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                           x3="2.12832"
                           xFract="0.25217062"
                           y3="2.08888"
                           yFract="0.24749763"
                           z3="8.57298"
                           zFract="0.38582268"/>
                     <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="4.23052"
                           xFract="0.50124645"
                           y3="2.29825"
                           yFract="0.2723045"
                           z3="6.38815"
                           zFract="0.2874955"/>
                     <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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                           xFract="0.7493519"
                           y3="0.00505"
                           yFract="0.00059834"
                           z3="6.44198"
                           zFract="0.28991809"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.38034"
                           xFract="0.51899763"
                           y3="4.27439"
                           yFract="0.50644431"
                           z3="9.78018"
                           zFract="0.44015212"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19486"
                           xFract="0.49702133"
                           y3="6.38243"
                           yFract="0.75621209"
                           z3="8.52554"
                           zFract="0.38368767"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00531"
                           xFract="-0.00062915"
                           y3="6.3404"
                           yFract="0.75123223"
                           z3="4.23628"
                           zFract="0.19065167"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12593"
                           xFract="0.25188744"
                           y3="6.34747"
                           yFract="0.75206991"
                           z3="6.40427"
                           zFract="0.28822097"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00642"
                           xFract="-0.00076066"
                           y3="4.23744"
                           yFract="0.50206635"
                           z3="6.36957"
                           zFract="0.28665932"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.29618"
                           xFract="0.74599289"
                           y3="6.3041"
                           yFract="0.74693128"
                           z3="6.38589"
                           zFract="0.28739379"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21373"
                           xFract="0.49925711"
                           y3="2.07765"
                           yFract="0.24616706"
                           z3="4.26832"
                           zFract="0.19209361"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.04987"
                           xFract="0.24287559"
                           y3="4.18465"
                           yFract="0.49581161"
                           z3="8.43089"
                           zFract="0.37942799"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3532"
                           xFract="0.75274882"
                           y3="2.16007"
                           yFract="0.25593246"
                           z3="6.42883"
                           zFract="0.28932628"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07506"
                           xFract="0.24586019"
                           y3="-0.0010"
                           yFract="-0.00011848"
                           z3="8.48847"
                           zFract="0.38201935"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26176"
                           xFract="0.50494787"
                           y3="4.27203"
                           yFract="0.50616469"
                           z3="6.22709"
                           zFract="0.28024707"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31557"
                           xFract="0.74829028"
                           y3="-0.0405"
                           yFract="-0.00479858"
                           z3="8.49281"
                           zFract="0.38221467"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.5025"
                           xFract="0.77043839"
                           y3="4.14566"
                           yFract="0.49119194"
                           z3="8.5899"
                           zFract="0.38658416"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10405"
                           xFract="0.24929502"
                           y3="2.11194"
                           yFract="0.25022986"
                           z3="6.38213"
                           zFract="0.28722457"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20964"
                           xFract="0.49877251"
                           y3="6.33903"
                           yFract="0.75106991"
                           z3="4.24049"
                           zFract="0.19084113"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11415"
                           xFract="0.25049171"
                           y3="0.00182"
                           yFract="0.00021564"
                           z3="4.24998"
                           zFract="0.19126823"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03388"
                           xFract="-0.00401422"
                           y3="2.09707"
                           yFract="0.24846801"
                           z3="8.65439"
                           zFract="0.3894865"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18712"
                           xFract="0.49610427"
                           y3="0.00922"
                           yFract="0.00109242"
                           z3="6.42738"
                           zFract="0.28926103"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.19818"
                           xFract="0.49741469"
                           y3="2.01891"
                           yFract="0.23920735"
                           z3="8.44255"
                           zFract="0.37995275"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34859"
                           xFract="0.75220261"
                           y3="4.20249"
                           yFract="0.49792536"
                           z3="4.21875"
                           zFract="0.18986274"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31025"
                           xFract="0.74765995"
                           y3="0.00276"
                           yFract="0.00032701"
                           z3="4.29979"
                           zFract="0.1935099"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10399"
                           xFract="0.24928791"
                           y3="4.22738"
                           yFract="0.50087441"
                           z3="4.21384"
                           zFract="0.18964176"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00896"
                           xFract="0.00106161"
                           y3="0.03601"
                           yFract="0.00426659"
                           z3="6.38849"
                           zFract="0.2875108"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08203"
                           xFract="-0.00971919"
                           y3="6.31855"
                           yFract="0.74864336"
                           z3="8.48423"
                           zFract="0.38182853"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.01213"
                           xFract="-0.0014372"
                           y3="2.11075"
                           yFract="0.25008886"
                           z3="4.22468"
                           zFract="0.19012961"/>
                     <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="0.01343"
                           xFract="0.00159123"
                           y3="2.15556"
                           yFract="0.2553981"
                           z3="6.31526"
                           zFract="0.28421512"/>
                     <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="2.10603"
                           xFract="0.24952962"
                           y3="-0.16642"
                           yFract="-0.01971801"
                           z3="6.4760"
                           zFract="0.29144914"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00285"
                           xFract="0.00033768"
                           y3="-0.02221"
                           yFract="-0.00263152"
                           z3="4.22276"
                           zFract="0.1900432"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01889"
                           xFract="-0.00223815"
                           y3="-0.12654"
                           yFract="-0.01499289"
                           z3="8.62388"
                           zFract="0.38811341"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.14289"
                           xFract="0.25389692"
                           y3="2.08767"
                           yFract="0.24735427"
                           z3="4.25649"
                           zFract="0.19156121"/>
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                           xFract="0.25221327"
                           y3="2.08936"
                           yFract="0.2475545"
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                           zFract="0.38595455"/>
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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="0.50123578"
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                           yFract="0.27223697"
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                           zFract="0.28757156"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.43">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.51893483"
                           y3="4.27581"
                           yFract="0.50661256"
                           z3="9.78308"
                           zFract="0.44028263"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.19581"
                           xFract="0.49713389"
                           y3="6.3820"
                           yFract="0.75616114"
                           z3="8.52747"
                           zFract="0.38377453"/>
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                           x3="-0.00522"
                           xFract="-0.00061848"
                           y3="6.34175"
                           yFract="0.75139218"
                           z3="4.23624"
                           zFract="0.19064986"/>
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                           id="a7"
                           x3="2.1263"
                           xFract="0.25193128"
                           y3="6.34233"
                           yFract="0.7514609"
                           z3="6.40638"
                           zFract="0.28831593"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.0058"
                           xFract="-0.0006872"
                           y3="4.23789"
                           yFract="0.50211967"
                           z3="6.37185"
                           zFract="0.28676193"/>
                     <atom elementType="Ni"
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                           x3="6.29582"
                           xFract="0.74595024"
                           y3="6.30453"
                           yFract="0.74698223"
                           z3="6.38693"
                           zFract="0.28744059"/>
                     <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="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21363"
                           xFract="0.49924526"
                           y3="2.07754"
                           yFract="0.24615403"
                           z3="4.26927"
                           zFract="0.19213636"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.04653"
                           xFract="0.24247986"
                           y3="4.18528"
                           yFract="0.49588626"
                           z3="8.43212"
                           zFract="0.37948335"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35349"
                           xFract="0.75278318"
                           y3="2.15941"
                           yFract="0.25585427"
                           z3="6.43023"
                           zFract="0.28938929"/>
                     <atom elementType="Mg"
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                           x3="2.07422"
                           xFract="0.24576066"
                           y3="-0.00147"
                           yFract="-0.00017417"
                           z3="8.49024"
                           zFract="0.38209901"/>
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                           id="a20"
                           x3="4.26104"
                           xFract="0.50486256"
                           y3="4.27251"
                           yFract="0.50622156"
                           z3="6.22677"
                           zFract="0.28023267"/>
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                           x3="6.31626"
                           xFract="0.74837204"
                           y3="-0.04145"
                           yFract="-0.00491114"
                           z3="8.49298"
                           zFract="0.38222232"/>
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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="a23"
                           x3="6.50247"
                           xFract="0.77043483"
                           y3="4.14525"
                           yFract="0.49114336"
                           z3="8.5917"
                           zFract="0.38666517"/>
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                           id="a24"
                           x3="2.10362"
                           xFract="0.24924408"
                           y3="2.11251"
                           yFract="0.25029739"
                           z3="6.38336"
                           zFract="0.28727993"/>
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                           x3="4.2100"
                           xFract="0.49881517"
                           y3="6.3391"
                           yFract="0.7510782"
                           z3="4.24068"
                           zFract="0.19084968"/>
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                           x3="2.11382"
                           xFract="0.25045261"
                           y3="0.00169"
                           yFract="0.00020024"
                           z3="4.25029"
                           zFract="0.19128218"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="-0.03397"
                           xFract="-0.00402488"
                           y3="2.0964"
                           yFract="0.24838863"
                           z3="8.65598"
                           zFract="0.38955806"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18685"
                           xFract="0.49607227"
                           y3="0.00914"
                           yFract="0.00108294"
                           z3="6.42814"
                           zFract="0.28929523"/>
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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="a32"
                           x3="4.19877"
                           xFract="0.4974846"
                           y3="2.01807"
                           yFract="0.23910782"
                           z3="8.44247"
                           zFract="0.37994914"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75220853"
                           y3="4.20293"
                           yFract="0.49797749"
                           z3="4.2195"
                           zFract="0.18989649"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74767062"
                           y3="0.00225"
                           yFract="0.00026659"
                           z3="4.30033"
                           zFract="0.1935342"/>
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                           xFract="0.24923104"
                           y3="4.22819"
                           yFract="0.50097038"
                           z3="4.21466"
                           zFract="0.18967867"/>
                     <atom elementType="Zn"
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                           xFract="0.0010391"
                           y3="0.03525"
                           yFract="0.00417654"
                           z3="6.38861"
                           zFract="0.2875162"/>
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                           xFract="-0.00980213"
                           y3="6.3197"
                           yFract="0.74877962"
                           z3="8.4866"
                           zFract="0.38193519"/>
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                           xFract="-0.00143009"
                           y3="2.11076"
                           yFract="0.25009005"
                           z3="4.22485"
                           zFract="0.19013726"/>
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                           x3="0.0000"
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                     <bond atomRefs2="a24 a43" order="S"/>
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                     <bond atomRefs2="a26 a47" order="S"/>
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                     <bond atomRefs2="a31 a66" order="S"/>
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                     <bond atomRefs2="a33 a72" order="S"/>
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                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
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                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.37692"
                           xFract="0.51859242"
                           y3="4.27932"
                           yFract="0.50702844"
                           z3="9.78697"
                           zFract="0.4404577"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19694"
                           xFract="0.49726777"
                           y3="6.38086"
                           yFract="0.75602607"
                           z3="8.53222"
                           zFract="0.3839883"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00509"
                           xFract="-0.00060308"
                           y3="6.34421"
                           yFract="0.75168365"
                           z3="4.2361"
                           zFract="0.19064356"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12689"
                           xFract="0.25200118"
                           y3="6.33505"
                           yFract="0.75059834"
                           z3="6.41085"
                           zFract="0.2885171"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00465"
                           xFract="-0.00055095"
                           y3="4.23875"
                           yFract="0.50222156"
                           z3="6.37682"
                           zFract="0.2869856"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.29505"
                           xFract="0.745859"
                           y3="6.30547"
                           yFract="0.7470936"
                           z3="6.38919"
                           zFract="0.2875423"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21351"
                           xFract="0.49923104"
                           y3="2.07743"
                           yFract="0.246141"
                           z3="4.27169"
                           zFract="0.19224527"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.04059"
                           xFract="0.24177607"
                           y3="4.1864"
                           yFract="0.49601896"
                           z3="8.43557"
                           zFract="0.37963861"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35429"
                           xFract="0.75287796"
                           y3="2.15778"
                           yFract="0.25566114"
                           z3="6.43327"
                           zFract="0.2895261"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07227"
                           xFract="0.24552962"
                           y3="-0.0026"
                           yFract="-0.00030806"
                           z3="8.49428"
                           zFract="0.38228083"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25955"
                           xFract="0.50468602"
                           y3="4.27287"
                           yFract="0.50626422"
                           z3="6.2264"
                           zFract="0.28021602"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31813"
                           xFract="0.7485936"
                           y3="-0.0434"
                           yFract="-0.00514218"
                           z3="8.49304"
                           zFract="0.38222502"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.50288"
                           xFract="0.77048341"
                           y3="4.1442"
                           yFract="0.49101896"
                           z3="8.59623"
                           zFract="0.38686904"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10256"
                           xFract="0.24911848"
                           y3="2.11362"
                           yFract="0.25042891"
                           z3="6.38665"
                           zFract="0.28742799"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21084"
                           xFract="0.49891469"
                           y3="6.33919"
                           yFract="0.75108886"
                           z3="4.24048"
                           zFract="0.19084068"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11297"
                           xFract="0.2503519"
                           y3="0.00116"
                           yFract="0.00013744"
                           z3="4.25154"
                           zFract="0.19133843"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03429"
                           xFract="-0.0040628"
                           y3="2.09489"
                           yFract="0.24820972"
                           z3="8.66037"
                           zFract="0.38975563"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18597"
                           xFract="0.49596801"
                           y3="0.00873"
                           yFract="0.00103436"
                           z3="6.43002"
                           zFract="0.28937984"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20002"
                           xFract="0.4976327"
                           y3="2.01617"
                           yFract="0.2388827"
                           z3="8.44197"
                           zFract="0.37992664"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34872"
                           xFract="0.75221801"
                           y3="4.20394"
                           yFract="0.49809716"
                           z3="4.22127"
                           zFract="0.18997615"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31053"
                           xFract="0.74769313"
                           y3="0.00092"
                           yFract="0.000109"
                           z3="4.3015"
                           zFract="0.19358686"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10226"
                           xFract="0.24908294"
                           y3="4.22998"
                           yFract="0.50118246"
                           z3="4.21621"
                           zFract="0.18974842"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00897"
                           xFract="0.0010628"
                           y3="0.03316"
                           yFract="0.00392891"
                           z3="6.38858"
                           zFract="0.28751485"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08424"
                           xFract="-0.00998104"
                           y3="6.32163"
                           yFract="0.74900829"
                           z3="8.49236"
                           zFract="0.38219442"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.01183"
                           xFract="-0.00140166"
                           y3="2.11091"
                           yFract="0.25010782"
                           z3="4.2251"
                           zFract="0.19014851"/>
                     <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="0.01324"
                           xFract="0.00156872"
                           y3="2.15482"
                           yFract="0.25531043"
                           z3="6.31928"
                           zFract="0.28439604"/>
                     <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="2.10236"
                           xFract="0.24909479"
                           y3="-0.16268"
                           yFract="-0.01927488"
                           z3="6.47879"
                           zFract="0.29157471"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00208"
                           xFract="0.00024645"
                           y3="-0.02412"
                           yFract="-0.00285782"
                           z3="4.22339"
                           zFract="0.19007156"/>
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                           id="a48"
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                           xFract="-0.00241943"
                           y3="-0.13024"
                           yFract="-0.01543128"
                           z3="8.62674"
                           zFract="0.38824212"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25400948"
                           y3="2.09129"
                           yFract="0.24778318"
                           z3="4.25839"
                           zFract="0.19164671"/>
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                           xFract="0.2524763"
                           y3="2.09128"
                           yFract="0.24778199"
                           z3="8.58421"
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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="0.5010936"
                           y3="2.29514"
                           yFract="0.27193602"
                           z3="6.39137"
                           zFract="0.28764041"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74947156"
                           y3="0.00445"
                           yFract="0.00052725"
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                           zFract="0.29009181"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49786493"
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                           yFract="-0.00084716"
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                           xFract="0.4983981"
                           y3="-0.09949"
                           yFract="-0.01178791"
                           z3="8.54998"
                           zFract="0.38478758"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.2852"
                           xFract="0.74469194"
                           y3="2.08668"
                           yFract="0.24723697"
                           z3="4.33621"
                           zFract="0.19514896"/>
                     <atom elementType="O"
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                           x3="6.26262"
                           xFract="0.74201659"
                           y3="2.06453"
                           yFract="0.24461256"
                           z3="8.5597"
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                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.37584"
                           xFract="0.51846445"
                           y3="4.28012"
                           yFract="0.50712322"
                           z3="9.78845"
                           zFract="0.4405243"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19624"
                           xFract="0.49718483"
                           y3="6.38051"
                           yFract="0.7559846"
                           z3="8.53352"
                           zFract="0.3840468"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00509"
                           xFract="-0.00060308"
                           y3="6.34401"
                           yFract="0.75165995"
                           z3="4.23611"
                           zFract="0.19064401"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12676"
                           xFract="0.25198578"
                           y3="6.33737"
                           yFract="0.75087322"
                           z3="6.41127"
                           zFract="0.288536"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00468"
                           xFract="-0.0005545"
                           y3="4.23876"
                           yFract="0.50222275"
                           z3="6.37749"
                           zFract="0.28701575"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.29494"
                           xFract="0.74584597"
                           y3="6.30557"
                           yFract="0.74710545"
                           z3="6.38953"
                           zFract="0.28755761"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21355"
                           xFract="0.49923578"
                           y3="2.07747"
                           yFract="0.24614573"
                           z3="4.27233"
                           zFract="0.19227408"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0413"
                           xFract="0.24186019"
                           y3="4.18627"
                           yFract="0.49600355"
                           z3="8.43682"
                           zFract="0.37969487"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35458"
                           xFract="0.75291232"
                           y3="2.15742"
                           yFract="0.25561848"
                           z3="6.43361"
                           zFract="0.2895414"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07197"
                           xFract="0.24549408"
                           y3="-0.00285"
                           yFract="-0.00033768"
                           z3="8.49501"
                           zFract="0.38231368"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25941"
                           xFract="0.50466943"
                           y3="4.27232"
                           yFract="0.50619905"
                           z3="6.22668"
                           zFract="0.28022862"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31868"
                           xFract="0.74865877"
                           y3="-0.04355"
                           yFract="-0.00515995"
                           z3="8.49273"
                           zFract="0.38221107"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.50342"
                           xFract="0.77054739"
                           y3="4.1439"
                           yFract="0.49098341"
                           z3="8.59743"
                           zFract="0.38692304"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10226"
                           xFract="0.24908294"
                           y3="2.11362"
                           yFract="0.25042891"
                           z3="6.3877"
                           zFract="0.28747525"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21097"
                           xFract="0.49893009"
                           y3="6.33915"
                           yFract="0.75108412"
                           z3="4.23982"
                           zFract="0.19081098"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11282"
                           xFract="0.25033412"
                           y3="0.00092"
                           yFract="0.000109"
                           z3="4.25225"
                           zFract="0.19137039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03449"
                           xFract="-0.00408649"
                           y3="2.09465"
                           yFract="0.24818128"
                           z3="8.66188"
                           zFract="0.38982358"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18558"
                           xFract="0.4959218"
                           y3="0.00842"
                           yFract="0.00099763"
                           z3="6.43045"
                           zFract="0.28939919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20015"
                           xFract="0.4976481"
                           y3="2.01585"
                           yFract="0.23884479"
                           z3="8.4416"
                           zFract="0.37990999"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3487"
                           xFract="0.75221564"
                           y3="4.2041"
                           yFract="0.49811611"
                           z3="4.22171"
                           zFract="0.18999595"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3105"
                           xFract="0.74768957"
                           y3="0.00058"
                           yFract="0.00006872"
                           z3="4.30167"
                           zFract="0.19359451"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10189"
                           xFract="0.2490391"
                           y3="4.23022"
                           yFract="0.5012109"
                           z3="4.21625"
                           zFract="0.18975023"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00957"
                           xFract="0.00113389"
                           y3="0.03252"
                           yFract="0.00385308"
                           z3="6.38828"
                           zFract="0.28750135"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08441"
                           xFract="-0.01000118"
                           y3="6.32132"
                           yFract="0.74897156"
                           z3="8.49371"
                           zFract="0.38225518"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.01166"
                           xFract="-0.00138152"
                           y3="2.11105"
                           yFract="0.25012441"
                           z3="4.22509"
                           zFract="0.19014806"/>
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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="0.0134"
                           xFract="0.00158768"
                           y3="2.15452"
                           yFract="0.25527488"
                           z3="6.31974"
                           zFract="0.28441674"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10197"
                           xFract="0.24904858"
                           y3="-0.16394"
                           yFract="-0.01942417"
                           z3="6.47926"
                           zFract="0.29159586"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00211"
                           xFract="0.00025"
                           y3="-0.02418"
                           yFract="-0.00286493"
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                           zFract="0.19007786"/>
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                           xFract="-0.00247986"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.48">
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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="0.51820972"
                           y3="4.28198"
                           yFract="0.5073436"
                           z3="9.79375"
                           zFract="0.44076283"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.1945"
                           xFract="0.49697867"
                           y3="6.37965"
                           yFract="0.7558827"
                           z3="8.53672"
                           zFract="0.38419082"/>
                     <atom elementType="Ni"
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                           xFract="-0.00059953"
                           y3="6.34343"
                           yFract="0.75159123"
                           z3="4.2362"
                           zFract="0.19064806"/>
                     <atom elementType="Ni"
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                           x3="2.12642"
                           xFract="0.2519455"
                           y3="6.34308"
                           yFract="0.75154976"
                           z3="6.41217"
                           zFract="0.28857651"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00479"
                           xFract="-0.00056754"
                           y3="4.23876"
                           yFract="0.50222275"
                           z3="6.3791"
                           zFract="0.28708821"/>
                     <atom elementType="Ni"
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                           x3="6.29466"
                           xFract="0.7458128"
                           y3="6.3058"
                           yFract="0.7471327"
                           z3="6.39035"
                           zFract="0.28759451"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21366"
                           xFract="0.49924882"
                           y3="2.07753"
                           yFract="0.24615284"
                           z3="4.27385"
                           zFract="0.19234248"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.04331"
                           xFract="0.24209834"
                           y3="4.18589"
                           yFract="0.49595853"
                           z3="8.43987"
                           zFract="0.37983213"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35532"
                           xFract="0.7530"
                           y3="2.15655"
                           yFract="0.2555154"
                           z3="6.43438"
                           zFract="0.28957606"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07128"
                           xFract="0.24541232"
                           y3="-0.00344"
                           yFract="-0.00040758"
                           z3="8.49673"
                           zFract="0.38239109"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25911"
                           xFract="0.50463389"
                           y3="4.27098"
                           yFract="0.50604028"
                           z3="6.2274"
                           zFract="0.28026103"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31999"
                           xFract="0.74881398"
                           y3="-0.04389"
                           yFract="-0.00520024"
                           z3="8.49196"
                           zFract="0.38217642"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="6.50476"
                           xFract="0.77070616"
                           y3="4.14316"
                           yFract="0.49089573"
                           z3="8.60035"
                           zFract="0.38705446"/>
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                           id="a24"
                           x3="2.10152"
                           xFract="0.24899526"
                           y3="2.11359"
                           yFract="0.25042536"
                           z3="6.39023"
                           zFract="0.28758911"/>
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                           id="a25"
                           x3="4.21126"
                           xFract="0.49896445"
                           y3="6.33905"
                           yFract="0.75107227"
                           z3="4.23815"
                           zFract="0.19073582"/>
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                           id="a26"
                           x3="2.1125"
                           xFract="0.25029621"
                           y3="0.00038"
                           yFract="0.00004502"
                           z3="4.25396"
                           zFract="0.19144734"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03496"
                           xFract="-0.00414218"
                           y3="2.09408"
                           yFract="0.24811374"
                           z3="8.6656"
                           zFract="0.389991"/>
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                           id="a30"
                           x3="4.18464"
                           xFract="0.49581043"
                           y3="0.00764"
                           yFract="0.00090521"
                           z3="6.43147"
                           zFract="0.28944509"/>
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                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.20043"
                           xFract="0.49768128"
                           y3="2.01506"
                           yFract="0.23875118"
                           z3="8.4407"
                           zFract="0.37986949"/>
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                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.34867"
                           xFract="0.75221209"
                           y3="4.20444"
                           yFract="0.4981564"
                           z3="4.2228"
                           zFract="0.190045"/>
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                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a37"
                           x3="6.3104"
                           xFract="0.74767773"
                           y3="-0.00021"
                           yFract="-0.00002488"
                           z3="4.30205"
                           zFract="0.19361161"/>
                     <atom elementType="Zn"
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                           x3="2.10099"
                           xFract="0.24893246"
                           y3="4.23076"
                           yFract="0.50127488"
                           z3="4.21635"
                           zFract="0.18975473"/>
                     <atom elementType="Zn"
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                           x3="0.01105"
                           xFract="0.00130924"
                           y3="0.03096"
                           yFract="0.00366825"
                           z3="6.38751"
                           zFract="0.2874667"/>
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                           xFract="-0.01004502"
                           y3="6.32051"
                           yFract="0.74887559"
                           z3="8.49695"
                           zFract="0.38240099"/>
                     <atom elementType="Zn"
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                           x3="-0.01123"
                           xFract="-0.00133057"
                           y3="2.11138"
                           yFract="0.25016351"
                           z3="4.22507"
                           zFract="0.19014716"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01382"
                           xFract="0.00163744"
                           y3="2.15378"
                           yFract="0.2551872"
                           z3="6.32081"
                           zFract="0.2844649"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24894076"
                           y3="-0.16712"
                           yFract="-0.01980095"
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                           zFract="0.29164896"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00025237"
                           y3="-0.02427"
                           yFract="-0.00287559"
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                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
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                     <bond atomRefs2="a21 a58" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a23 a81" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.36549"
                           xFract="0.51723815"
                           y3="4.28701"
                           yFract="0.50793957"
                           z3="9.7975"
                           zFract="0.44093159"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19247"
                           xFract="0.49673815"
                           y3="6.37866"
                           yFract="0.7557654"
                           z3="8.54526"
                           zFract="0.38457516"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00428"
                           xFract="-0.00050711"
                           y3="6.34147"
                           yFract="0.751359"
                           z3="4.23724"
                           zFract="0.19069487"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12558"
                           xFract="0.25184597"
                           y3="6.34025"
                           yFract="0.75121445"
                           z3="6.41399"
                           zFract="0.28865842"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00468"
                           xFract="-0.0005545"
                           y3="4.23831"
                           yFract="0.50216943"
                           z3="6.38346"
                           zFract="0.28728443"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.2936"
                           xFract="0.7456872"
                           y3="6.30595"
                           yFract="0.74715047"
                           z3="6.39254"
                           zFract="0.28769307"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2136"
                           xFract="0.49924171"
                           y3="2.07736"
                           yFract="0.2461327"
                           z3="4.27621"
                           zFract="0.19244869"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.04515"
                           xFract="0.24231635"
                           y3="4.18523"
                           yFract="0.49588033"
                           z3="8.44545"
                           zFract="0.38008326"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3574"
                           xFract="0.75324645"
                           y3="2.15504"
                           yFract="0.25533649"
                           z3="6.43564"
                           zFract="0.28963276"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07003"
                           xFract="0.24526422"
                           y3="-0.00452"
                           yFract="-0.00053555"
                           z3="8.50131"
                           zFract="0.38259721"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25776"
                           xFract="0.50447393"
                           y3="4.27062"
                           yFract="0.50599763"
                           z3="6.22905"
                           zFract="0.28033528"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32221"
                           xFract="0.74907701"
                           y3="-0.04488"
                           yFract="-0.00531754"
                           z3="8.49041"
                           zFract="0.38210666"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.50636"
                           xFract="0.77089573"
                           y3="4.14106"
                           yFract="0.49064692"
                           z3="8.60728"
                           zFract="0.38736634"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09935"
                           xFract="0.24873815"
                           y3="2.11414"
                           yFract="0.25049052"
                           z3="6.39558"
                           zFract="0.28782988"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21155"
                           xFract="0.49899882"
                           y3="6.33833"
                           yFract="0.75098697"
                           z3="4.23397"
                           zFract="0.1905477"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11234"
                           xFract="0.25027725"
                           y3="0.00014"
                           yFract="0.00001659"
                           z3="4.25679"
                           zFract="0.19157471"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03604"
                           xFract="-0.00427014"
                           y3="2.09295"
                           yFract="0.24797986"
                           z3="8.67443"
                           zFract="0.39038839"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18345"
                           xFract="0.49566943"
                           y3="0.00546"
                           yFract="0.00064692"
                           z3="6.43321"
                           zFract="0.2895234"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20123"
                           xFract="0.49777607"
                           y3="2.0127"
                           yFract="0.23847156"
                           z3="8.43883"
                           zFract="0.37978533"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34843"
                           xFract="0.75218365"
                           y3="4.20459"
                           yFract="0.49817417"
                           z3="4.22547"
                           zFract="0.19016517"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.30982"
                           xFract="0.747609"
                           y3="-0.00132"
                           yFract="-0.0001564"
                           z3="4.30307"
                           zFract="0.19365752"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09945"
                           xFract="0.24875"
                           y3="4.23154"
                           yFract="0.5013673"
                           z3="4.21766"
                           zFract="0.18981368"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0128"
                           xFract="0.00151659"
                           y3="0.02829"
                           yFract="0.0033519"
                           z3="6.38602"
                           zFract="0.28739964"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08579"
                           xFract="-0.01016469"
                           y3="6.32024"
                           yFract="0.7488436"
                           z3="8.50439"
                           zFract="0.38273582"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.01026"
                           xFract="-0.00121564"
                           y3="2.11221"
                           yFract="0.25026185"
                           z3="4.2258"
                           zFract="0.19018002"/>
                     <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="0.01529"
                           xFract="0.00181161"
                           y3="2.15172"
                           yFract="0.25494313"
                           z3="6.32326"
                           zFract="0.28457516"/>
                     <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="2.09972"
                           xFract="0.24878199"
                           y3="-0.16908"
                           yFract="-0.02003318"
                           z3="6.48487"
                           zFract="0.29184833"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00265"
                           xFract="0.00031398"
                           y3="-0.02442"
                           yFract="-0.00289336"
                           z3="4.22433"
                           zFract="0.19011386"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00277488"
                           y3="-0.12385"
                           yFract="-0.01467417"
                           z3="8.63145"
                           zFract="0.3884541"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25414336"
                           y3="2.09217"
                           yFract="0.24788744"
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                           xFract="0.25334834"
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                           yFract="0.2479064"
                           z3="8.59648"
                           zFract="0.38688029"/>
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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="0.5006327"
                           y3="2.29404"
                           yFract="0.27180569"
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                           zFract="0.2875117"/>
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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="0.7496718"
                           y3="0.00507"
                           yFract="0.00060071"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49766232"
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                           yFract="-0.01263626"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.74468128"
                           y3="2.08457"
                           yFract="0.24698697"
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                           xFract="0.7417109"
                           y3="2.06412"
                           yFract="0.24456398"
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                           zFract="0.38529658"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00870853"
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                           yFract="0.74672512"
                           z3="6.33095"
                           zFract="0.28492124"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.15405"
                           xFract="0.25521919"
                           y3="4.38112"
                           yFract="0.51909005"
                           z3="6.41449"
                           zFract="0.28868092"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           x3="0.01723"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.51">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.29456"
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                           y3="0.0000"
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                           yFract="0.75100948"
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                           yFract="0.75071209"
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                           yFract="0.50208886"
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                           y3="6.30616"
                           yFract="0.74717536"
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                           zFract="0.0000"/>
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           z3="4.27976"
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                           yFract="0.49576422"
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                           xFract="0.0000"
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                           z3="0.0000"
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                           xFract="0.0000"
                           y3="0.0000"
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                           y3="4.2200"
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                           y3="2.15278"
                           yFract="0.25506872"
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                           zFract="0.28971827"/>
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                           yFract="0.50593483"
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                           y3="2.11497"
                           yFract="0.25058886"
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                           y3="-0.00021"
                           yFract="-0.00002488"
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                           zFract="0.19176598"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.0044609"
                           y3="2.09126"
                           yFract="0.24777962"
                           z3="8.68766"
                           zFract="0.3909838"/>
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                           xFract="0.49545972"
                           y3="0.00218"
                           yFract="0.00025829"
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                           yFract="0.5000"
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                           xFract="0.49791825"
                           y3="2.00916"
                           yFract="0.23805213"
                           z3="8.43603"
                           zFract="0.37965932"/>
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                           y3="6.3300"
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                     <bond atomRefs2="a39 a48" order="S"/>
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                     <bond atomRefs2="a40 a68" order="S"/>
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                     <bond atomRefs2="a41 a47" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.35869"
                           xFract="0.51643246"
                           y3="4.29131"
                           yFract="0.50844905"
                           z3="9.80144"
                           zFract="0.44110891"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19083"
                           xFract="0.49654384"
                           y3="6.37791"
                           yFract="0.75567654"
                           z3="8.55264"
                           zFract="0.38490729"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00362"
                           xFract="-0.00042891"
                           y3="6.33985"
                           yFract="0.75116706"
                           z3="4.23816"
                           zFract="0.19073627"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12488"
                           xFract="0.25176303"
                           y3="6.33756"
                           yFract="0.75089573"
                           z3="6.41563"
                           zFract="0.28873222"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.0046"
                           xFract="-0.00054502"
                           y3="4.2379"
                           yFract="0.50212085"
                           z3="6.38724"
                           zFract="0.28745455"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.29268"
                           xFract="0.7455782"
                           y3="6.30605"
                           yFract="0.74716232"
                           z3="6.39443"
                           zFract="0.28777813"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21354"
                           xFract="0.4992346"
                           y3="2.07718"
                           yFract="0.24611137"
                           z3="4.27816"
                           zFract="0.19253645"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0465"
                           xFract="0.2424763"
                           y3="4.1847"
                           yFract="0.49581754"
                           z3="8.4502"
                           zFract="0.38029703"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35917"
                           xFract="0.75345616"
                           y3="2.15381"
                           yFract="0.25519076"
                           z3="6.43672"
                           zFract="0.28968137"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.06898"
                           xFract="0.24513981"
                           y3="-0.00543"
                           yFract="-0.00064336"
                           z3="8.50523"
                           zFract="0.38277363"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25662"
                           xFract="0.50433886"
                           y3="4.27042"
                           yFract="0.50597393"
                           z3="6.23044"
                           zFract="0.28039784"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32405"
                           xFract="0.74929502"
                           y3="-0.04574"
                           yFract="-0.00541943"
                           z3="8.48912"
                           zFract="0.3820486"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.50762"
                           xFract="0.77104502"
                           y3="4.13924"
                           yFract="0.49043128"
                           z3="8.61319"
                           zFract="0.38763231"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0975"
                           xFract="0.24851896"
                           y3="2.11461"
                           yFract="0.25054621"
                           z3="6.40012"
                           zFract="0.2880342"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21179"
                           xFract="0.49902725"
                           y3="6.3377"
                           yFract="0.75091232"
                           z3="4.23039"
                           zFract="0.19038659"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11222"
                           xFract="0.25026303"
                           y3="-0.00001"
                           yFract="-0.00000118"
                           z3="4.25917"
                           zFract="0.19168182"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03695"
                           xFract="-0.00437796"
                           y3="2.09199"
                           yFract="0.24786611"
                           z3="8.68197"
                           zFract="0.39072772"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18247"
                           xFract="0.49555332"
                           y3="0.00354"
                           yFract="0.00041943"
                           z3="6.43466"
                           zFract="0.28958866"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20192"
                           xFract="0.49785782"
                           y3="2.01063"
                           yFract="0.2382263"
                           z3="8.43728"
                           zFract="0.37971557"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34822"
                           xFract="0.75215877"
                           y3="4.20469"
                           yFract="0.49818602"
                           z3="4.22775"
                           zFract="0.19026778"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.30933"
                           xFract="0.74755095"
                           y3="-0.00223"
                           yFract="-0.00026422"
                           z3="4.30394"
                           zFract="0.19369667"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09817"
                           xFract="0.24859834"
                           y3="4.23215"
                           yFract="0.50143957"
                           z3="4.21878"
                           zFract="0.18986409"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01424"
                           xFract="0.0016872"
                           y3="0.02604"
                           yFract="0.00308531"
                           z3="6.38479"
                           zFract="0.28734428"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08666"
                           xFract="-0.01026777"
                           y3="6.32012"
                           yFract="0.74882938"
                           z3="8.51072"
                           zFract="0.3830207"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00943"
                           xFract="-0.0011173"
                           y3="2.11291"
                           yFract="0.25034479"
                           z3="4.22647"
                           zFract="0.19021017"/>
                     <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="0.01654"
                           xFract="0.00195972"
                           y3="2.14997"
                           yFract="0.25473578"
                           z3="6.32538"
                           zFract="0.28467057"/>
                     <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="2.09862"
                           xFract="0.24865166"
                           y3="-0.17061"
                           yFract="-0.02021445"
                           z3="6.48869"
                           zFract="0.29202025"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00311"
                           xFract="0.00036848"
                           y3="-0.02459"
                           yFract="-0.00291351"
                           z3="4.22472"
                           zFract="0.19013141"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02444"
                           xFract="-0.00289573"
                           y3="-0.12055"
                           yFract="-0.01428318"
                           z3="8.63406"
                           zFract="0.38857156"/>
                     <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"
                           id="a50"
                           x3="2.1453"
                           xFract="0.25418246"
                           y3="2.09211"
                           yFract="0.24788033"
                           z3="4.26357"
                           zFract="0.19187984"/>
                     <atom elementType="O"
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                           x3="2.14265"
                           xFract="0.25386848"
                           y3="2.09255"
                           yFract="0.24793246"
                           z3="8.60307"
                           zFract="0.38717687"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.22348"
                           xFract="0.50041232"
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                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.35112"
                           xFract="0.51553555"
                           y3="4.29701"
                           yFract="0.50912441"
                           z3="9.81236"
                           zFract="0.44160036"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.18932"
                           xFract="0.49636493"
                           y3="6.37768"
                           yFract="0.75564929"
                           z3="8.56326"
                           zFract="0.38538524"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00288"
                           xFract="-0.00034123"
                           y3="6.33816"
                           yFract="0.75096682"
                           z3="4.23969"
                           zFract="0.19080513"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12409"
                           xFract="0.25166943"
                           y3="6.33183"
                           yFract="0.75021682"
                           z3="6.41842"
                           zFract="0.28885779"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00469"
                           xFract="-0.00055569"
                           y3="4.23719"
                           yFract="0.50203673"
                           z3="6.39277"
                           zFract="0.28770342"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.29134"
                           xFract="0.74541943"
                           y3="6.30602"
                           yFract="0.74715877"
                           z3="6.39702"
                           zFract="0.28789469"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21329"
                           xFract="0.49920498"
                           y3="2.07676"
                           yFract="0.24606161"
                           z3="4.28023"
                           zFract="0.19262961"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.04673"
                           xFract="0.24250355"
                           y3="4.18418"
                           yFract="0.49575592"
                           z3="8.45644"
                           zFract="0.38057786"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.36155"
                           xFract="0.75373815"
                           y3="2.15256"
                           yFract="0.25504265"
                           z3="6.43813"
                           zFract="0.28974482"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.06767"
                           xFract="0.2449846"
                           y3="-0.0066"
                           yFract="-0.00078199"
                           z3="8.51055"
                           zFract="0.38301305"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25516"
                           xFract="0.50416588"
                           y3="4.27091"
                           yFract="0.50603199"
                           z3="6.2321"
                           zFract="0.28047255"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32611"
                           xFract="0.7495391"
                           y3="-0.0470"
                           yFract="-0.00556872"
                           z3="8.48771"
                           zFract="0.38198515"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.5084"
                           xFract="0.77113744"
                           y3="4.13663"
                           yFract="0.49012204"
                           z3="8.62105"
                           zFract="0.38798605"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0950"
                           xFract="0.24822275"
                           y3="2.1152"
                           yFract="0.25061611"
                           z3="6.40598"
                           zFract="0.28829793"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21198"
                           xFract="0.49904976"
                           y3="6.33669"
                           yFract="0.75079265"
                           z3="4.2255"
                           zFract="0.19016652"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11218"
                           xFract="0.25025829"
                           y3="0.00013"
                           yFract="0.0000154"
                           z3="4.26209"
                           zFract="0.19181323"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03805"
                           xFract="-0.00450829"
                           y3="2.09068"
                           yFract="0.2477109"
                           z3="8.69214"
                           zFract="0.39118542"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18135"
                           xFract="0.49542062"
                           y3="0.0006"
                           yFract="0.00007109"
                           z3="6.43639"
                           zFract="0.28966652"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20287"
                           xFract="0.49797038"
                           y3="2.00745"
                           yFract="0.23784953"
                           z3="8.43549"
                           zFract="0.37963501"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34796"
                           xFract="0.75212796"
                           y3="4.20463"
                           yFract="0.49817891"
                           z3="4.23078"
                           zFract="0.19040414"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.30868"
                           xFract="0.74747393"
                           y3="-0.00318"
                           yFract="-0.00037678"
                           z3="4.30507"
                           zFract="0.19374752"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09668"
                           xFract="0.2484218"
                           y3="4.23263"
                           yFract="0.50149645"
                           z3="4.22034"
                           zFract="0.18993429"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01571"
                           xFract="0.00186137"
                           y3="0.02331"
                           yFract="0.00276185"
                           z3="6.38347"
                           zFract="0.28728488"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08783"
                           xFract="-0.0104064"
                           y3="6.32073"
                           yFract="0.74890166"
                           z3="8.51907"
                           zFract="0.38339649"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00836"
                           xFract="-0.00099052"
                           y3="2.11377"
                           yFract="0.25044668"
                           z3="4.22768"
                           zFract="0.19026463"/>
                     <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="0.01822"
                           xFract="0.00215877"
                           y3="2.14771"
                           yFract="0.25446801"
                           z3="6.3284"
                           zFract="0.28480648"/>
                     <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="2.09744"
                           xFract="0.24851185"
                           y3="-0.17156"
                           yFract="-0.02032701"
                           z3="6.49403"
                           zFract="0.29226058"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0038"
                           xFract="0.00045024"
                           y3="-0.02504"
                           yFract="-0.00296682"
                           z3="4.22507"
                           zFract="0.19014716"/>
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                           id="a48"
                           x3="-0.02545"
                           xFract="-0.0030154"
                           y3="-0.11655"
                           yFract="-0.01380924"
                           z3="8.63788"
                           zFract="0.38874347"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25420142"
                           y3="2.09181"
                           yFract="0.24784479"
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                           zFract="0.1919649"/>
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                           xFract="0.25466588"
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                           yFract="0.24796682"
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                           zFract="0.38758956"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50015166"
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                           yFract="0.27154621"
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.56">
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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="0.51546327"
                           y3="4.29754"
                           yFract="0.5091872"
                           z3="9.81283"
                           zFract="0.44162151"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49637915"
                           y3="6.37818"
                           yFract="0.75570853"
                           z3="8.56431"
                           zFract="0.38543249"/>
                     <atom elementType="Ni"
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                           x3="-0.00292"
                           xFract="-0.00034597"
                           y3="6.3383"
                           yFract="0.75098341"
                           z3="4.23987"
                           zFract="0.19081323"/>
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                           id="a7"
                           x3="2.12415"
                           xFract="0.25167654"
                           y3="6.33128"
                           yFract="0.75015166"
                           z3="6.41894"
                           zFract="0.28888119"/>
                     <atom elementType="Ni"
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                           x3="-0.00486"
                           xFract="-0.00057583"
                           y3="4.23707"
                           yFract="0.50202251"
                           z3="6.39338"
                           zFract="0.28773087"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.29119"
                           xFract="0.74540166"
                           y3="6.30594"
                           yFract="0.74714929"
                           z3="6.39721"
                           zFract="0.28790324"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21321"
                           xFract="0.4991955"
                           y3="2.07663"
                           yFract="0.24604621"
                           z3="4.28013"
                           zFract="0.19262511"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.04604"
                           xFract="0.2424218"
                           y3="4.18422"
                           yFract="0.49576066"
                           z3="8.45681"
                           zFract="0.38059451"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.36164"
                           xFract="0.75374882"
                           y3="2.1527"
                           yFract="0.25505924"
                           z3="6.43823"
                           zFract="0.28974932"/>
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                           x3="2.06764"
                           xFract="0.24498104"
                           y3="-0.00664"
                           yFract="-0.00078673"
                           z3="8.51086"
                           zFract="0.383027"/>
                     <atom elementType="Mg"
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                           x3="4.25514"
                           xFract="0.50416351"
                           y3="4.27118"
                           yFract="0.50606398"
                           z3="6.23217"
                           zFract="0.2804757"/>
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                           x3="6.32602"
                           xFract="0.74952844"
                           y3="-0.0471"
                           yFract="-0.00558057"
                           z3="8.4878"
                           zFract="0.3819892"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7710936"
                           y3="4.13639"
                           yFract="0.4900936"
                           z3="8.62151"
                           zFract="0.38800675"/>
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                           x3="2.09488"
                           xFract="0.24820853"
                           y3="2.11518"
                           yFract="0.25061374"
                           z3="6.40623"
                           zFract="0.28830918"/>
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                           xFract="0.49904384"
                           y3="6.33656"
                           yFract="0.75077725"
                           z3="4.22515"
                           zFract="0.19015077"/>
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                           x3="2.11222"
                           xFract="0.25026303"
                           y3="0.00027"
                           yFract="0.00003199"
                           z3="4.26219"
                           zFract="0.19181773"/>
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                           id="a27"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="-0.03806"
                           xFract="-0.00450948"
                           y3="2.09058"
                           yFract="0.24769905"
                           z3="8.69278"
                           zFract="0.39121422"/>
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                           id="a30"
                           x3="4.18134"
                           xFract="0.49541943"
                           y3="0.00021"
                           yFract="0.00002488"
                           z3="6.43641"
                           zFract="0.28966742"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20292"
                           xFract="0.4979763"
                           y3="2.00704"
                           yFract="0.23780095"
                           z3="8.43555"
                           zFract="0.37963771"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75212915"
                           y3="4.20454"
                           yFract="0.49816825"
                           z3="4.23096"
                           zFract="0.19041224"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74747156"
                           y3="-0.00311"
                           yFract="-0.00036848"
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                           zFract="0.19374932"/>
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                           xFract="0.24842062"
                           y3="4.23248"
                           yFract="0.50147867"
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                           zFract="0.18993879"/>
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                           xFract="0.00185308"
                           y3="0.02325"
                           yFract="0.00275474"
                           z3="6.38359"
                           zFract="0.28729028"/>
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                     <bond atomRefs2="a31 a66" order="S"/>
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                     <bond atomRefs2="a34 a56" order="S"/>
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                     <bond atomRefs2="a35 a80" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
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                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.34499"
                           xFract="0.51480924"
                           y3="4.30235"
                           yFract="0.50975711"
                           z3="9.81705"
                           zFract="0.44181143"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19045"
                           xFract="0.49649882"
                           y3="6.38264"
                           yFract="0.75623697"
                           z3="8.5738"
                           zFract="0.38585959"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00329"
                           xFract="-0.00038981"
                           y3="6.33956"
                           yFract="0.7511327"
                           z3="4.24151"
                           zFract="0.19088704"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12476"
                           xFract="0.25174882"
                           y3="6.32641"
                           yFract="0.74957464"
                           z3="6.42366"
                           zFract="0.28909361"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00635"
                           xFract="-0.00075237"
                           y3="4.23604"
                           yFract="0.50190047"
                           z3="6.39889"
                           zFract="0.28797885"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.28988"
                           xFract="0.74524645"
                           y3="6.30523"
                           yFract="0.74706517"
                           z3="6.39884"
                           zFract="0.2879766"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21245"
                           xFract="0.49910545"
                           y3="2.07549"
                           yFract="0.24591114"
                           z3="4.27926"
                           zFract="0.19258596"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.03982"
                           xFract="0.24168483"
                           y3="4.18463"
                           yFract="0.49580924"
                           z3="8.4601"
                           zFract="0.38074257"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3625"
                           xFract="0.75385071"
                           y3="2.15398"
                           yFract="0.2552109"
                           z3="6.43915"
                           zFract="0.28979073"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.06738"
                           xFract="0.24495024"
                           y3="-0.00696"
                           yFract="-0.00082464"
                           z3="8.51369"
                           zFract="0.38315437"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25495"
                           xFract="0.504141"
                           y3="4.27359"
                           yFract="0.50634953"
                           z3="6.23277"
                           zFract="0.2805027"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32518"
                           xFract="0.74942891"
                           y3="-0.0480"
                           yFract="-0.0056872"
                           z3="8.48864"
                           zFract="0.382027"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.50472"
                           xFract="0.77070142"
                           y3="4.13421"
                           yFract="0.48983531"
                           z3="8.62567"
                           zFract="0.38819397"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09379"
                           xFract="0.24807938"
                           y3="2.11503"
                           yFract="0.25059597"
                           z3="6.40854"
                           zFract="0.28841314"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21146"
                           xFract="0.49898815"
                           y3="6.33537"
                           yFract="0.75063626"
                           z3="4.22196"
                           zFract="0.1900072"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11259"
                           xFract="0.25030687"
                           y3="0.00147"
                           yFract="0.00017417"
                           z3="4.2631"
                           zFract="0.19185869"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03809"
                           xFract="-0.00451303"
                           y3="2.08972"
                           yFract="0.24759716"
                           z3="8.69854"
                           zFract="0.39147345"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18128"
                           xFract="0.49541232"
                           y3="-0.00327"
                           yFract="-0.00038744"
                           z3="6.43663"
                           zFract="0.28967732"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20334"
                           xFract="0.49802607"
                           y3="2.00335"
                           yFract="0.23736374"
                           z3="8.43607"
                           zFract="0.37966112"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34807"
                           xFract="0.752141"
                           y3="4.20379"
                           yFract="0.49807938"
                           z3="4.23263"
                           zFract="0.1904874"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.30856"
                           xFract="0.74745972"
                           y3="-0.00252"
                           yFract="-0.00029858"
                           z3="4.30552"
                           zFract="0.19376778"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09659"
                           xFract="0.24841114"
                           y3="4.23114"
                           yFract="0.50131991"
                           z3="4.22134"
                           zFract="0.1899793"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01501"
                           xFract="0.00177844"
                           y3="0.02275"
                           yFract="0.0026955"
                           z3="6.38462"
                           zFract="0.28733663"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08824"
                           xFract="-0.01045498"
                           y3="6.32391"
                           yFract="0.74927844"
                           z3="8.5231"
                           zFract="0.38357786"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00798"
                           xFract="-0.0009455"
                           y3="2.1138"
                           yFract="0.25045024"
                           z3="4.22993"
                           zFract="0.19036589"/>
                     <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="0.01917"
                           xFract="0.00227133"
                           y3="2.14701"
                           yFract="0.25438507"
                           z3="6.33114"
                           zFract="0.28492979"/>
                     <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="2.09796"
                           xFract="0.24857346"
                           y3="-0.16946"
                           yFract="-0.0200782"
                           z3="6.49763"
                           zFract="0.29242259"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.00454"
                           xFract="0.00053791"
                           y3="-0.02659"
                           yFract="-0.00315047"
                           z3="4.22443"
                           zFract="0.19011836"/>
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                           id="a48"
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                           xFract="-0.00294787"
                           y3="-0.11635"
                           yFract="-0.01378555"
                           z3="8.64218"
                           zFract="0.38893699"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25405332"
                           y3="2.09098"
                           yFract="0.24774645"
                           z3="4.26441"
                           zFract="0.19191764"/>
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                           xFract="0.25568957"
                           y3="2.09336"
                           yFract="0.24802844"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.500109"
                           y3="2.29101"
                           yFract="0.27144668"
                           z3="6.38813"
                           zFract="0.2874946"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74996682"
                           y3="0.00403"
                           yFract="0.00047749"
                           z3="6.44426"
                           zFract="0.2900207"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49735427"
                           y3="-0.01655"
                           yFract="-0.0019609"
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                           zFract="0.19424122"/>
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                           xFract="0.49893602"
                           y3="-0.12515"
                           yFract="-0.0148282"
                           z3="8.54338"
                           zFract="0.38449055"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.28574"
                           xFract="0.74475592"
                           y3="2.08466"
                           yFract="0.24699763"
                           z3="4.34844"
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                     <atom elementType="O"
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                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.34269"
                           xFract="0.51453673"
                           y3="4.30436"
                           yFract="0.50999526"
                           z3="9.81882"
                           zFract="0.44189109"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19088"
                           xFract="0.49654976"
                           y3="6.38451"
                           yFract="0.75645853"
                           z3="8.57776"
                           zFract="0.3860378"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00344"
                           xFract="-0.00040758"
                           y3="6.34008"
                           yFract="0.75119431"
                           z3="4.2422"
                           zFract="0.19091809"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12501"
                           xFract="0.25177844"
                           y3="6.32438"
                           yFract="0.74933412"
                           z3="6.42562"
                           zFract="0.28918182"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00698"
                           xFract="-0.00082701"
                           y3="4.23561"
                           yFract="0.50184953"
                           z3="6.40118"
                           zFract="0.28808191"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.28933"
                           xFract="0.74518128"
                           y3="6.30493"
                           yFract="0.74702962"
                           z3="6.39952"
                           zFract="0.2880072"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21213"
                           xFract="0.49906754"
                           y3="2.07501"
                           yFract="0.24585427"
                           z3="4.27889"
                           zFract="0.19256931"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.03722"
                           xFract="0.24137678"
                           y3="4.1848"
                           yFract="0.49582938"
                           z3="8.46148"
                           zFract="0.38080468"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.36285"
                           xFract="0.75389218"
                           y3="2.15452"
                           yFract="0.25527488"
                           z3="6.43953"
                           zFract="0.28980783"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.06727"
                           xFract="0.2449372"
                           y3="-0.00709"
                           yFract="-0.00084005"
                           z3="8.51487"
                           zFract="0.38320747"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25487"
                           xFract="0.50413152"
                           y3="4.27459"
                           yFract="0.50646801"
                           z3="6.23303"
                           zFract="0.2805144"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32483"
                           xFract="0.74938744"
                           y3="-0.04838"
                           yFract="-0.00573223"
                           z3="8.48899"
                           zFract="0.38204275"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.50333"
                           xFract="0.77053673"
                           y3="4.13331"
                           yFract="0.48972867"
                           z3="8.6274"
                           zFract="0.38827183"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09334"
                           xFract="0.24802607"
                           y3="2.11496"
                           yFract="0.25058768"
                           z3="6.4095"
                           zFract="0.28845635"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21127"
                           xFract="0.49896564"
                           y3="6.33488"
                           yFract="0.7505782"
                           z3="4.22063"
                           zFract="0.18994734"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11274"
                           xFract="0.25032464"
                           y3="0.00198"
                           yFract="0.0002346"
                           z3="4.26348"
                           zFract="0.19187579"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03811"
                           xFract="-0.0045154"
                           y3="2.08937"
                           yFract="0.24755569"
                           z3="8.70094"
                           zFract="0.39158146"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18126"
                           xFract="0.49540995"
                           y3="-0.00472"
                           yFract="-0.00055924"
                           z3="6.43672"
                           zFract="0.28968137"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20351"
                           xFract="0.49804621"
                           y3="2.00181"
                           yFract="0.23718128"
                           z3="8.43628"
                           zFract="0.37967057"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34811"
                           xFract="0.75214573"
                           y3="4.20348"
                           yFract="0.49804265"
                           z3="4.23333"
                           zFract="0.1905189"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.30852"
                           xFract="0.74745498"
                           y3="-0.00227"
                           yFract="-0.00026896"
                           z3="4.3057"
                           zFract="0.19377588"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09656"
                           xFract="0.24840758"
                           y3="4.23059"
                           yFract="0.50125474"
                           z3="4.22172"
                           zFract="0.1899964"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01475"
                           xFract="0.00174763"
                           y3="0.02253"
                           yFract="0.00266943"
                           z3="6.38505"
                           zFract="0.28735599"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08839"
                           xFract="-0.01047275"
                           y3="6.3251"
                           yFract="0.74941943"
                           z3="8.52461"
                           zFract="0.38364581"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00783"
                           xFract="-0.00092773"
                           y3="2.11381"
                           yFract="0.25045142"
                           z3="4.23077"
                           zFract="0.19040369"/>
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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="0.00231398"
                           y3="2.14675"
                           yFract="0.25435427"
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                           zFract="0.28497615"/>
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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="0.24859716"
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                           yFract="-0.0199846"
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                           zFract="0.29248335"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           xFract="0.00056991"
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                     <bond atomRefs2="a36 a64" 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.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.34141"
                           xFract="0.51438507"
                           y3="4.3060"
                           yFract="0.51018957"
                           z3="9.82104"
                           zFract="0.441991"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19017"
                           xFract="0.49646564"
                           y3="6.38487"
                           yFract="0.75650118"
                           z3="8.58144"
                           zFract="0.38620342"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00347"
                           xFract="-0.00041114"
                           y3="6.34031"
                           yFract="0.75122156"
                           z3="4.24265"
                           zFract="0.19093834"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12544"
                           xFract="0.25182938"
                           y3="6.32609"
                           yFract="0.74953673"
                           z3="6.42704"
                           zFract="0.28924572"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00774"
                           xFract="-0.00091706"
                           y3="4.23537"
                           yFract="0.50182109"
                           z3="6.40278"
                           zFract="0.28815392"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.28869"
                           xFract="0.74510545"
                           y3="6.30445"
                           yFract="0.74697275"
                           z3="6.39984"
                           zFract="0.2880216"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21191"
                           xFract="0.49904147"
                           y3="2.07466"
                           yFract="0.2458128"
                           z3="4.2785"
                           zFract="0.19255176"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.03775"
                           xFract="0.24143957"
                           y3="4.1848"
                           yFract="0.49582938"
                           z3="8.46276"
                           zFract="0.38086229"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3623"
                           xFract="0.75382701"
                           y3="2.15532"
                           yFract="0.25536967"
                           z3="6.44005"
                           zFract="0.28983123"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.0674"
                           xFract="0.24495261"
                           y3="-0.00666"
                           yFract="-0.0007891"
                           z3="8.51541"
                           zFract="0.38323177"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25486"
                           xFract="0.50413033"
                           y3="4.27453"
                           yFract="0.5064609"
                           z3="6.23354"
                           zFract="0.28053735"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32414"
                           xFract="0.74930569"
                           y3="-0.04835"
                           yFract="-0.00572867"
                           z3="8.48974"
                           zFract="0.38207651"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.50227"
                           xFract="0.77041114"
                           y3="4.1328"
                           yFract="0.48966825"
                           z3="8.62805"
                           zFract="0.38830108"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0938"
                           xFract="0.24808057"
                           y3="2.11477"
                           yFract="0.25056517"
                           z3="6.40994"
                           zFract="0.28847615"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21087"
                           xFract="0.49891825"
                           y3="6.33444"
                           yFract="0.75052607"
                           z3="4.21963"
                           zFract="0.18990234"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11284"
                           xFract="0.25033649"
                           y3="0.00209"
                           yFract="0.00024763"
                           z3="4.26369"
                           zFract="0.19188524"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03782"
                           xFract="-0.00448104"
                           y3="2.08925"
                           yFract="0.24754147"
                           z3="8.70221"
                           zFract="0.39163861"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18145"
                           xFract="0.49543246"
                           y3="-0.00604"
                           yFract="-0.00071564"
                           z3="6.43664"
                           zFract="0.28967777"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20314"
                           xFract="0.49800237"
                           y3="2.00095"
                           yFract="0.23707938"
                           z3="8.43723"
                           zFract="0.37971332"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34847"
                           xFract="0.75218839"
                           y3="4.20319"
                           yFract="0.49800829"
                           z3="4.23357"
                           zFract="0.1905297"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.30866"
                           xFract="0.74747156"
                           y3="-0.00189"
                           yFract="-0.00022393"
                           z3="4.30574"
                           zFract="0.19377768"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09649"
                           xFract="0.24839929"
                           y3="4.22996"
                           yFract="0.50118009"
                           z3="4.22202"
                           zFract="0.1900099"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01447"
                           xFract="0.00171445"
                           y3="0.02263"
                           yFract="0.00268128"
                           z3="6.38604"
                           zFract="0.28740054"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08836"
                           xFract="-0.01046919"
                           y3="6.32471"
                           yFract="0.74937322"
                           z3="8.52492"
                           zFract="0.38365977"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00789"
                           xFract="-0.00093483"
                           y3="2.11378"
                           yFract="0.25044787"
                           z3="4.23155"
                           zFract="0.19043879"/>
                     <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="0.01953"
                           xFract="0.00231398"
                           y3="2.14662"
                           yFract="0.25433886"
                           z3="6.33313"
                           zFract="0.28501935"/>
                     <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="2.09833"
                           xFract="0.2486173"
                           y3="-0.16838"
                           yFract="-0.01995024"
                           z3="6.49937"
                           zFract="0.2925009"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00489"
                           xFract="0.00057938"
                           y3="-0.02781"
                           yFract="-0.00329502"
                           z3="4.22407"
                           zFract="0.19010216"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00292299"
                           y3="-0.11661"
                           yFract="-0.01381635"
                           z3="8.64541"
                           zFract="0.38908236"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
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                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
                     <atom elementType="H"
                           id="a1"
                           x3="4.33637"
                           xFract="0.51378791"
                           y3="4.3121"
                           yFract="0.51091232"
                           z3="9.82749"
                           zFract="0.44228128"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.18751"
                           xFract="0.49615047"
                           y3="6.38586"
                           yFract="0.75661848"
                           z3="8.59481"
                           zFract="0.38680513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00358"
                           xFract="-0.00042417"
                           y3="6.34094"
                           yFract="0.75129621"
                           z3="4.2443"
                           zFract="0.1910126"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12708"
                           xFract="0.2520237"
                           y3="6.33216"
                           yFract="0.75025592"
                           z3="6.4320"
                           zFract="0.28946895"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01038"
                           xFract="-0.00122986"
                           y3="4.23454"
                           yFract="0.50172275"
                           z3="6.40849"
                           zFract="0.28841089"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.28627"
                           xFract="0.74481872"
                           y3="6.30276"
                           yFract="0.74677251"
                           z3="6.40096"
                           zFract="0.28807201"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21111"
                           xFract="0.49894668"
                           y3="2.07347"
                           yFract="0.2456718"
                           z3="4.27718"
                           zFract="0.19249235"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.04006"
                           xFract="0.24171327"
                           y3="4.18475"
                           yFract="0.49582346"
                           z3="8.46741"
                           zFract="0.38107156"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.36008"
                           xFract="0.75356398"
                           y3="2.15813"
                           yFract="0.25570261"
                           z3="6.44206"
                           zFract="0.28992169"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.06789"
                           xFract="0.24501066"
                           y3="-0.00494"
                           yFract="-0.00058531"
                           z3="8.51742"
                           zFract="0.38332223"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25475"
                           xFract="0.5041173"
                           y3="4.27422"
                           yFract="0.50642417"
                           z3="6.23546"
                           zFract="0.28062376"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32164"
                           xFract="0.74900948"
                           y3="-0.04821"
                           yFract="-0.00571209"
                           z3="8.49253"
                           zFract="0.38220207"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.49843"
                           xFract="0.76995616"
                           y3="4.13096"
                           yFract="0.48945024"
                           z3="8.63029"
                           zFract="0.38840189"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09565"
                           xFract="0.24829976"
                           y3="2.11408"
                           yFract="0.25048341"
                           z3="6.41149"
                           zFract="0.2885459"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20938"
                           xFract="0.49874171"
                           y3="6.33279"
                           yFract="0.75033057"
                           z3="4.21602"
                           zFract="0.18973987"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11317"
                           xFract="0.25037559"
                           y3="0.00236"
                           yFract="0.00027962"
                           z3="4.26442"
                           zFract="0.19191809"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03679"
                           xFract="-0.004359"
                           y3="2.08885"
                           yFract="0.24749408"
                           z3="8.70672"
                           zFract="0.39184158"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18228"
                           xFract="0.49553081"
                           y3="-0.01078"
                           yFract="-0.00127725"
                           z3="6.4364"
                           zFract="0.28966697"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20176"
                           xFract="0.49783886"
                           y3="1.99791"
                           yFract="0.23671919"
                           z3="8.44082"
                           zFract="0.37987489"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34986"
                           xFract="0.75235308"
                           y3="4.20218"
                           yFract="0.49788863"
                           z3="4.2344"
                           zFract="0.19056706"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.30921"
                           xFract="0.74753673"
                           y3="-0.00055"
                           yFract="-0.00006517"
                           z3="4.30593"
                           zFract="0.19378623"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0962"
                           xFract="0.24836493"
                           y3="4.22774"
                           yFract="0.50091706"
                           z3="4.22323"
                           zFract="0.19006436"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01336"
                           xFract="0.00158294"
                           y3="0.02302"
                           yFract="0.00272749"
                           z3="6.38979"
                           zFract="0.28756931"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08832"
                           xFract="-0.01046445"
                           y3="6.32305"
                           yFract="0.74917654"
                           z3="8.52596"
                           zFract="0.38370657"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00813"
                           xFract="-0.00096327"
                           y3="2.11365"
                           yFract="0.25043246"
                           z3="4.23439"
                           zFract="0.19056661"/>
                     <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="0.01954"
                           xFract="0.00231517"
                           y3="2.14612"
                           yFract="0.25427962"
                           z3="6.33671"
                           zFract="0.28518047"/>
                     <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="2.09888"
                           xFract="0.24868246"
                           y3="-0.16708"
                           yFract="-0.01979621"
                           z3="6.50065"
                           zFract="0.29255851"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00509"
                           xFract="0.00060308"
                           y3="-0.03015"
                           yFract="-0.00357227"
                           z3="4.2237"
                           zFract="0.19008551"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02476"
                           xFract="-0.00293365"
                           y3="-0.1179"
                           yFract="-0.01396919"
                           z3="8.65129"
                           zFract="0.38934698"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25367417"
                           y3="2.09008"
                           yFract="0.24763981"
                           z3="4.25911"
                           zFract="0.19167912"/>
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                           xFract="0.25774052"
                           y3="2.09277"
                           yFract="0.24795853"
                           z3="8.63501"
                           zFract="0.38861431"/>
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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="0.50002014"
                           y3="2.29107"
                           yFract="0.27145379"
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                           zFract="0.28763366"/>
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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="0.75000711"
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                           yFract="0.00013389"
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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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                           xFract="0.74487915"
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                           xFract="0.73854384"
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                           yFract="0.24370024"
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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="-0.00719313"
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                           yFract="0.7465782"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.15346"
                           xFract="0.25514929"
                           y3="4.37095"
                           yFract="0.51788507"
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                           zFract="0.28966472"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           yFract="0.50584716"
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                           xFract="0.2500"
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                           yFract="0.7500"
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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.64">
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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="0.51335545"
                           y3="4.31568"
                           yFract="0.51133649"
                           z3="9.82684"
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.49595853"
                           y3="6.3856"
                           yFract="0.75658768"
                           z3="8.60176"
                           zFract="0.38711791"/>
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                           xFract="-0.00043009"
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                           yFract="0.75128081"
                           z3="4.24522"
                           zFract="0.19105401"/>
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                           xFract="0.2521481"
                           y3="6.33492"
                           yFract="0.75058294"
                           z3="6.4341"
                           zFract="0.28956346"/>
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                           xFract="-0.00134953"
                           y3="4.23423"
                           yFract="0.50168602"
                           z3="6.41125"
                           zFract="0.2885351"/>
                     <atom elementType="Ni"
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                           x3="6.28476"
                           xFract="0.74463981"
                           y3="6.30203"
                           yFract="0.74668602"
                           z3="6.4015"
                           zFract="0.28809631"/>
                     <atom elementType="Ni"
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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="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21072"
                           xFract="0.49890047"
                           y3="2.07303"
                           yFract="0.24561967"
                           z3="4.27673"
                           zFract="0.1924721"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.04224"
                           xFract="0.24197156"
                           y3="4.18459"
                           yFract="0.4958045"
                           z3="8.46979"
                           zFract="0.38117867"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.35842"
                           xFract="0.7533673"
                           y3="2.1593"
                           yFract="0.25584123"
                           z3="6.44334"
                           zFract="0.2899793"/>
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                           x3="2.06818"
                           xFract="0.24504502"
                           y3="-0.00366"
                           yFract="-0.00043365"
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                           zFract="0.38337264"/>
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                           x3="4.25445"
                           xFract="0.50408175"
                           y3="4.27382"
                           yFract="0.50637678"
                           z3="6.23663"
                           zFract="0.28067642"/>
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                           y3="-0.04808"
                           yFract="-0.00569668"
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                           zFract="0.38227318"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.13006"
                           yFract="0.4893436"
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                           zFract="0.38844284"/>
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                           xFract="0.2484609"
                           y3="2.11383"
                           yFract="0.25045379"
                           z3="6.41222"
                           zFract="0.28857876"/>
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                           y3="6.33187"
                           yFract="0.75022156"
                           z3="4.21418"
                           zFract="0.18965707"/>
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                           xFract="0.25038744"
                           y3="0.00221"
                           yFract="0.00026185"
                           z3="4.26472"
                           zFract="0.19193159"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.03621"
                           xFract="-0.00429028"
                           y3="2.08873"
                           yFract="0.24747986"
                           z3="8.70878"
                           zFract="0.39193429"/>
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                           x3="4.18301"
                           xFract="0.4956173"
                           y3="-0.01317"
                           yFract="-0.00156043"
                           z3="6.43644"
                           zFract="0.28966877"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20097"
                           xFract="0.49774526"
                           y3="1.99656"
                           yFract="0.23655924"
                           z3="8.44313"
                           zFract="0.37997885"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           y3="4.20174"
                           yFract="0.49783649"
                           z3="4.23472"
                           zFract="0.19058146"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74758886"
                           y3="0.00009"
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                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
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                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
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                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.33108"
                           xFract="0.51316114"
                           y3="4.31829"
                           yFract="0.51164573"
                           z3="9.83009"
                           zFract="0.44239829"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.18488"
                           xFract="0.49583886"
                           y3="6.38441"
                           yFract="0.75644668"
                           z3="8.60755"
                           zFract="0.38737849"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00378"
                           xFract="-0.00044787"
                           y3="6.33965"
                           yFract="0.75114336"
                           z3="4.2465"
                           zFract="0.19111161"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12951"
                           xFract="0.25231161"
                           y3="6.33423"
                           yFract="0.75050118"
                           z3="6.4344"
                           zFract="0.28957696"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01106"
                           xFract="-0.00131043"
                           y3="4.23427"
                           yFract="0.50169076"
                           z3="6.41293"
                           zFract="0.28861071"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.28288"
                           xFract="0.74441706"
                           y3="6.30215"
                           yFract="0.74670024"
                           z3="6.40201"
                           zFract="0.28811926"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21044"
                           xFract="0.4988673"
                           y3="2.07313"
                           yFract="0.24563152"
                           z3="4.27715"
                           zFract="0.192491"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.04497"
                           xFract="0.24229502"
                           y3="4.1842"
                           yFract="0.49575829"
                           z3="8.47153"
                           zFract="0.38125698"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35607"
                           xFract="0.75308886"
                           y3="2.15902"
                           yFract="0.25580806"
                           z3="6.44492"
                           zFract="0.29005041"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.06829"
                           xFract="0.24505806"
                           y3="-0.00191"
                           yFract="-0.0002263"
                           z3="8.51983"
                           zFract="0.38343069"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25345"
                           xFract="0.50396327"
                           y3="4.2734"
                           yFract="0.50632701"
                           z3="6.23768"
                           zFract="0.28072367"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31969"
                           xFract="0.74877844"
                           y3="-0.04816"
                           yFract="-0.00570616"
                           z3="8.49549"
                           zFract="0.38233528"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.49476"
                           xFract="0.76952133"
                           y3="4.12933"
                           yFract="0.48925711"
                           z3="8.63154"
                           zFract="0.38845815"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09875"
                           xFract="0.24866706"
                           y3="2.11395"
                           yFract="0.25046801"
                           z3="6.41266"
                           zFract="0.28859856"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20759"
                           xFract="0.49852962"
                           y3="6.33101"
                           yFract="0.75011967"
                           z3="4.21263"
                           zFract="0.18958731"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1132"
                           xFract="0.25037915"
                           y3="0.00139"
                           yFract="0.00016469"
                           z3="4.26476"
                           zFract="0.19193339"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03587"
                           xFract="-0.00425"
                           y3="2.08883"
                           yFract="0.24749171"
                           z3="8.70987"
                           zFract="0.39198335"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.1844"
                           xFract="0.49578199"
                           y3="-0.01477"
                           yFract="-0.00175"
                           z3="6.43711"
                           zFract="0.28969892"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20047"
                           xFract="0.49768602"
                           y3="1.99588"
                           yFract="0.23647867"
                           z3="8.4460"
                           zFract="0.38010801"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35152"
                           xFract="0.75254976"
                           y3="4.20172"
                           yFract="0.49783412"
                           z3="4.23495"
                           zFract="0.19059181"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31036"
                           xFract="0.74767299"
                           y3="0.00027"
                           yFract="0.00003199"
                           z3="4.30669"
                           zFract="0.19382043"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09554"
                           xFract="0.24828673"
                           y3="4.22638"
                           yFract="0.50075592"
                           z3="4.22587"
                           zFract="0.19018317"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01157"
                           xFract="0.00137085"
                           y3="0.02358"
                           yFract="0.00279384"
                           z3="6.39482"
                           zFract="0.28779568"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08917"
                           xFract="-0.01056517"
                           y3="6.31933"
                           yFract="0.74873578"
                           z3="8.52616"
                           zFract="0.38371557"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00843"
                           xFract="-0.00099882"
                           y3="2.11349"
                           yFract="0.25041351"
                           z3="4.23733"
                           zFract="0.19069892"/>
                     <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="0.01951"
                           xFract="0.00231161"
                           y3="2.14536"
                           yFract="0.25418957"
                           z3="6.34096"
                           zFract="0.28537174"/>
                     <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="2.09814"
                           xFract="0.24859479"
                           y3="-0.16278"
                           yFract="-0.01928673"
                           z3="6.50099"
                           zFract="0.29257381"/>
                     <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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                           xFract="0.00046445"
                           y3="-0.03287"
                           yFract="-0.00389455"
                           z3="4.22451"
                           zFract="0.19012196"/>
                     <atom elementType="O"
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                           xFract="-0.00303199"
                           y3="-0.11962"
                           yFract="-0.01417299"
                           z3="8.6570"
                           zFract="0.38960396"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25340877"
                           y3="2.09069"
                           yFract="0.24771209"
                           z3="4.25435"
                           zFract="0.1914649"/>
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                           xFract="0.2588981"
                           y3="2.09188"
                           yFract="0.24785308"
                           z3="8.64451"
                           zFract="0.38904185"/>
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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="4.21887"
                           xFract="0.49986611"
                           y3="2.29063"
                           yFract="0.27140166"
                           z3="6.39176"
                           zFract="0.28765797"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75007109"
                           y3="0.00001"
                           yFract="0.00000118"
                           z3="6.44781"
                           zFract="0.29018047"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49772393"
                           y3="-0.01579"
                           yFract="-0.00187085"
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                           zFract="0.1944667"/>
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                           x3="4.20966"
                           xFract="0.49877488"
                           y3="-0.14051"
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
                     <atom elementType="H"
                           id="a1"
                           x3="4.33003"
                           xFract="0.51303673"
                           y3="4.31996"
                           yFract="0.5118436"
                           z3="9.83217"
                           zFract="0.4424919"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.18423"
                           xFract="0.49576185"
                           y3="6.38364"
                           yFract="0.75635545"
                           z3="8.61125"
                           zFract="0.387545"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00388"
                           xFract="-0.00045972"
                           y3="6.33892"
                           yFract="0.75105687"
                           z3="4.24731"
                           zFract="0.19114806"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13039"
                           xFract="0.25241588"
                           y3="6.33378"
                           yFract="0.75044787"
                           z3="6.43459"
                           zFract="0.28958551"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01084"
                           xFract="-0.00128436"
                           y3="4.2343"
                           yFract="0.50169431"
                           z3="6.4140"
                           zFract="0.28865887"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.28168"
                           xFract="0.74427488"
                           y3="6.30222"
                           yFract="0.74670853"
                           z3="6.40233"
                           zFract="0.28813366"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21026"
                           xFract="0.49884597"
                           y3="2.07319"
                           yFract="0.24563863"
                           z3="4.27741"
                           zFract="0.1925027"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0467"
                           xFract="0.2425"
                           y3="4.18395"
                           yFract="0.49572867"
                           z3="8.47265"
                           zFract="0.38130738"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35457"
                           xFract="0.75291114"
                           y3="2.15883"
                           yFract="0.25578555"
                           z3="6.44593"
                           zFract="0.29009586"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.06837"
                           xFract="0.24506754"
                           y3="-0.00079"
                           yFract="-0.0000936"
                           z3="8.52065"
                           zFract="0.3834676"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25281"
                           xFract="0.50388744"
                           y3="4.27313"
                           yFract="0.50629502"
                           z3="6.23836"
                           zFract="0.28075428"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31925"
                           xFract="0.7487263"
                           y3="-0.04821"
                           yFract="-0.00571209"
                           z3="8.49637"
                           zFract="0.38237489"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.49369"
                           xFract="0.76939455"
                           y3="4.12886"
                           yFract="0.48920142"
                           z3="8.63175"
                           zFract="0.3884676"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09986"
                           xFract="0.24879858"
                           y3="2.11403"
                           yFract="0.25047749"
                           z3="6.41295"
                           zFract="0.28861161"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20701"
                           xFract="0.4984609"
                           y3="6.33046"
                           yFract="0.7500545"
                           z3="4.21164"
                           zFract="0.18954275"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11315"
                           xFract="0.25037322"
                           y3="0.00087"
                           yFract="0.00010308"
                           z3="4.26478"
                           zFract="0.19193429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03565"
                           xFract="-0.00422393"
                           y3="2.0889"
                           yFract="0.2475"
                           z3="8.71057"
                           zFract="0.39201485"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18528"
                           xFract="0.49588626"
                           y3="-0.0158"
                           yFract="-0.00187204"
                           z3="6.43755"
                           zFract="0.28971872"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20016"
                           xFract="0.49764929"
                           y3="1.99544"
                           yFract="0.23642654"
                           z3="8.44783"
                           zFract="0.38019037"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35204"
                           xFract="0.75261137"
                           y3="4.2017"
                           yFract="0.49783175"
                           z3="4.2351"
                           zFract="0.19059856"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31081"
                           xFract="0.7477263"
                           y3="0.00038"
                           yFract="0.00004502"
                           z3="4.30706"
                           zFract="0.19383708"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09527"
                           xFract="0.24825474"
                           y3="4.22616"
                           yFract="0.50072986"
                           z3="4.22696"
                           zFract="0.19023222"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01091"
                           xFract="0.00129265"
                           y3="0.02375"
                           yFract="0.00281398"
                           z3="6.39654"
                           zFract="0.28787309"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08964"
                           xFract="-0.01062085"
                           y3="6.31794"
                           yFract="0.74857109"
                           z3="8.52611"
                           zFract="0.38371332"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00852"
                           xFract="-0.00100948"
                           y3="2.11342"
                           yFract="0.25040521"
                           z3="4.23824"
                           zFract="0.19073987"/>
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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="0.01951"
                           xFract="0.00231161"
                           y3="2.14508"
                           yFract="0.2541564"
                           z3="6.34236"
                           zFract="0.28543474"/>
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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="2.09762"
                           xFract="0.24853318"
                           y3="-0.16083"
                           yFract="-0.01905569"
                           z3="6.50094"
                           zFract="0.29257156"/>
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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="0.00038744"
                           y3="-0.03377"
                           yFract="-0.00400118"
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                           zFract="0.19014356"/>
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                           xFract="-0.00307701"
                           y3="-0.1202"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.69">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.51304147"
                           y3="4.32021"
                           yFract="0.51187322"
                           z3="9.83301"
                           zFract="0.4425297"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.18453"
                           xFract="0.49579739"
                           y3="6.3841"
                           yFract="0.75640995"
                           z3="8.61137"
                           zFract="0.38755041"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00407"
                           xFract="-0.00048223"
                           y3="6.33857"
                           yFract="0.7510154"
                           z3="4.24779"
                           zFract="0.19116967"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.13053"
                           xFract="0.25243246"
                           y3="6.33347"
                           yFract="0.75041114"
                           z3="6.43456"
                           zFract="0.28958416"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01051"
                           xFract="-0.00124526"
                           y3="4.23438"
                           yFract="0.50170379"
                           z3="6.41413"
                           zFract="0.28866472"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.28124"
                           xFract="0.74422275"
                           y3="6.30251"
                           yFract="0.74674289"
                           z3="6.40257"
                           zFract="0.28814446"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21025"
                           xFract="0.49884479"
                           y3="2.07342"
                           yFract="0.24566588"
                           z3="4.27778"
                           zFract="0.19251935"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.04603"
                           xFract="0.24242062"
                           y3="4.18387"
                           yFract="0.49571919"
                           z3="8.47295"
                           zFract="0.38132088"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35403"
                           xFract="0.75284716"
                           y3="2.15818"
                           yFract="0.25570853"
                           z3="6.44633"
                           zFract="0.29011386"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.06812"
                           xFract="0.24503791"
                           y3="-0.00059"
                           yFract="-0.00006991"
                           z3="8.52089"
                           zFract="0.3834784"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2526"
                           xFract="0.50386256"
                           y3="4.27318"
                           yFract="0.50630095"
                           z3="6.23831"
                           zFract="0.28075203"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31948"
                           xFract="0.74875355"
                           y3="-0.0485"
                           yFract="-0.00574645"
                           z3="8.49662"
                           zFract="0.38238614"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="6.49332"
                           xFract="0.76935071"
                           y3="4.12868"
                           yFract="0.48918009"
                           z3="8.63164"
                           zFract="0.38846265"/>
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                           id="a24"
                           x3="2.10005"
                           xFract="0.24882109"
                           y3="2.1141"
                           yFract="0.25048578"
                           z3="6.41293"
                           zFract="0.28861071"/>
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                           x3="4.20696"
                           xFract="0.49845498"
                           y3="6.33034"
                           yFract="0.75004028"
                           z3="4.21125"
                           zFract="0.1895252"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11301"
                           xFract="0.25035664"
                           y3="0.00046"
                           yFract="0.0000545"
                           z3="4.26478"
                           zFract="0.19193429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03581"
                           xFract="-0.00424289"
                           y3="2.0890"
                           yFract="0.24751185"
                           z3="8.7104"
                           zFract="0.3920072"/>
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                           id="a30"
                           x3="4.18564"
                           xFract="0.49592891"
                           y3="-0.01587"
                           yFract="-0.00188033"
                           z3="6.4381"
                           zFract="0.28974347"/>
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                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.20033"
                           xFract="0.49766943"
                           y3="1.99543"
                           yFract="0.23642536"
                           z3="8.44863"
                           zFract="0.38022637"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a34"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.35203"
                           xFract="0.75261019"
                           y3="4.20184"
                           yFract="0.49784834"
                           z3="4.23534"
                           zFract="0.19060936"/>
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                           id="a36"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
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                           xFract="0.74775711"
                           y3="0.00018"
                           yFract="0.00002133"
                           z3="4.30733"
                           zFract="0.19384923"/>
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                           x3="2.09522"
                           xFract="0.24824882"
                           y3="4.22631"
                           yFract="0.50074763"
                           z3="4.22738"
                           zFract="0.19025113"/>
                     <atom elementType="Zn"
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                           x3="0.01076"
                           xFract="0.00127488"
                           y3="0.0236"
                           yFract="0.00279621"
                           z3="6.39722"
                           zFract="0.28790369"/>
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                           id="a40"
                           x3="-0.09009"
                           xFract="-0.01067417"
                           y3="6.31795"
                           yFract="0.74857227"
                           z3="8.52621"
                           zFract="0.38371782"/>
                     <atom elementType="Zn"
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                           xFract="-0.00101066"
                           y3="2.11328"
                           yFract="0.25038863"
                           z3="4.23848"
                           zFract="0.19075068"/>
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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="0.0197"
                           xFract="0.00233412"
                           y3="2.14507"
                           yFract="0.25415521"
                           z3="6.34285"
                           zFract="0.2854568"/>
                     <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="2.09727"
                           xFract="0.24849171"
                           y3="-0.15997"
                           yFract="-0.01895379"
                           z3="6.50089"
                           zFract="0.29256931"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a58" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </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 0.000 0.015 0.018 0.002 0.000 0.000 0.000 -0.002 0.010 0.008 0.003 0.001 -0.001 0.001 -0.001 -0.001 0.002 0.000 0.001 -0.000 0.014 -0.000 -0.004 0.001 -0.002 -0.004 0.002 0.000 0.001 0.002 0.001 0.005 -0.004 0.000 -0.002 -0.000 -0.000 0.003 0.001 0.002 0.000 0.006 0.007 -0.004 0.005 0.007 -0.000 0.006 0.004 0.001 0.008 0.002 0.008 0.002 0.011 0.003 -0.001 0.014 0.000 -0.002 0.005 0.008 0.003 0.003 -0.003 0.007 0.001 0.004 0.004 -0.001 0.006 0.002 0.007 0.010 0.005 0.004 0.001 0.006 0.005 0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.001 0.013 0.019 0.002 -0.002 0.006 -0.002 -0.005 0.015 0.007 0.005 0.003 -0.001 0.001 -0.002 -0.002 0.004 0.000 0.002 -0.000 0.010 -0.002 -0.002 0.000 0.001 -0.002 0.005 0.001 0.001 0.002 0.000 0.003 -0.004 0.003 0.007 0.006 0.003 0.001 0.003 0.004 0.023 0.080 0.175 -0.030 0.005 0.100 -0.005 0.060 0.109 0.017 0.151 0.039 0.134 0.005 0.090 0.056 -0.075 0.185 0.042 -0.028 0.064 0.072 0.033 0.068 -0.138 0.071 0.020 0.045 0.041 -0.017 0.072 0.120 0.097 0.117 0.034 0.062 -0.003 0.018 0.054 0.061</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.462 1.308 1.396 0.314 0.822 -0.771 1.410 1.384 1.240 1.435 0.002 0.001 -0.000 -0.000 -0.001 -0.001 0.002 0.000 0.001 -0.000 -0.279 -0.251 0.367 0.346 0.500 0.547 -0.443 -0.143 -0.438 -0.546 -0.003 -0.005 -0.004 0.011 0.027 0.018 0.010 -0.004 0.002 0.006 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 1.463 1.336 1.432 0.319 0.821 -0.764 1.409 1.376 1.264 1.450 0.009 0.006 -0.002 0.001 -0.005 -0.005 0.007 0.001 0.004 -0.001 -0.255 -0.253 0.361 0.347 0.500 0.541 -0.436 -0.141 -0.436 -0.542 -0.001 0.002 -0.012 0.014 0.033 0.024 0.012 0.000 0.006 0.013 0.024 0.087 0.181 -0.034 0.010 0.107 -0.006 0.066 0.112 0.018 0.159 0.041 0.142 0.007 0.101 0.059 -0.076 0.200 0.043 -0.031 0.069 0.080 0.036 0.072 -0.141 0.078 0.021 0.049 0.045 -0.018 0.078 0.122 0.103 0.126 0.039 0.066 -0.002 0.024 0.059 0.065</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.231</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.125</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.723</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">12.078</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-425.64610943</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-425.63206858</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-425.63908901</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5628</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8022556E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="4.3302"
                        xFract="0.51305687"
                        y3="4.32098"
                        yFract="0.51196445"
                        z3="9.8355"
                        zFract="0.44264176"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.18541"
                        xFract="0.49590166"
                        y3="6.38547"
                        yFract="0.75657227"
                        z3="8.61173"
                        zFract="0.38756661"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="-0.00465"
                        xFract="-0.00055095"
                        y3="6.33753"
                        yFract="0.75089218"
                        z3="4.24923"
                        zFract="0.19123447"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.13094"
                        xFract="0.25248104"
                        y3="6.33252"
                        yFract="0.75029858"
                        z3="6.43444"
                        zFract="0.28957876"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="-0.00953"
                        xFract="-0.00112915"
                        y3="4.23459"
                        yFract="0.50172867"
                        z3="6.41451"
                        zFract="0.28868182"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.2799"
                        xFract="0.74406398"
                        y3="6.30339"
                        yFract="0.74684716"
                        z3="6.40328"
                        zFract="0.28817642"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.2102"
                        xFract="0.49883886"
                        y3="2.07411"
                        yFract="0.24574763"
                        z3="4.27889"
                        zFract="0.19256931"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.04401"
                        xFract="0.24218128"
                        y3="4.18363"
                        yFract="0.49569076"
                        z3="8.47385"
                        zFract="0.38136139"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.35242"
                        xFract="0.7526564"
                        y3="2.15623"
                        yFract="0.25547749"
                        z3="6.44754"
                        zFract="0.29016832"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.06737"
                        xFract="0.24494905"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.52161"
                        zFract="0.3835108"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.25199"
                        xFract="0.50379028"
                        y3="4.27332"
                        yFract="0.50631754"
                        z3="6.23817"
                        zFract="0.28074572"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="6.32018"
                        xFract="0.74883649"
                        y3="-0.04936"
                        yFract="-0.00584834"
                        z3="8.49738"
                        zFract="0.38242034"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.49223"
                        xFract="0.76922156"
                        y3="4.12816"
                        yFract="0.48911848"
                        z3="8.63128"
                        zFract="0.38844644"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.1006"
                        xFract="0.24888626"
                        y3="2.1143"
                        yFract="0.25050948"
                        z3="6.41287"
                        zFract="0.28860801"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.2068"
                        xFract="0.49843602"
                        y3="6.32999"
                        yFract="0.74999882"
                        z3="4.2101"
                        zFract="0.18947345"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.1126"
                        xFract="0.25030806"
                        y3="-0.00077"
                        yFract="-0.00009123"
                        z3="4.26479"
                        zFract="0.19193474"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-0.03628"
                        xFract="-0.00429858"
                        y3="2.08931"
                        yFract="0.24754858"
                        z3="8.70989"
                        zFract="0.39198425"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.18671"
                        xFract="0.49605569"
                        y3="-0.01607"
                        yFract="-0.00190403"
                        z3="6.43977"
                        zFract="0.28981863"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="4.20083"
                        xFract="0.49772867"
                        y3="1.99539"
                        yFract="0.23642062"
                        z3="8.45102"
                        zFract="0.38033393"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="6.35199"
                        xFract="0.75260545"
                        y3="4.20226"
                        yFract="0.4978981"
                        z3="4.23606"
                        zFract="0.19064176"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="6.31185"
                        xFract="0.74784953"
                        y3="-0.00042"
                        yFract="-0.00004976"
                        z3="4.30816"
                        zFract="0.19388659"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="2.09506"
                        xFract="0.24822986"
                        y3="4.22673"
                        yFract="0.50079739"
                        z3="4.22864"
                        zFract="0.19030783"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="0.01029"
                        xFract="0.00121919"
                        y3="0.02316"
                        yFract="0.00274408"
                        z3="6.39926"
                        zFract="0.2879955"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="-0.09146"
                        xFract="-0.01083649"
                        y3="6.3180"
                        yFract="0.7485782"
                        z3="8.52652"
                        zFract="0.38373177"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="-0.00857"
                        xFract="-0.0010154"
                        y3="2.11286"
                        yFract="0.25033886"
                        z3="4.23921"
                        zFract="0.19078353"/>
                  <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="0.02028"
                        xFract="0.00240284"
                        y3="2.14506"
                        yFract="0.25415403"
                        z3="6.34432"
                        zFract="0.28552295"/>
                  <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="2.0962"
                        xFract="0.24836493"
                        y3="-0.1574"
                        yFract="-0.01864929"
                        z3="6.50075"
                        zFract="0.29256301"/>
                  <atom elementType="O"
                        id="a46"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a47"
                        x3="0.00219"
                        xFract="0.00025948"
                        y3="-0.03537"
                        yFract="-0.00419076"
                        z3="4.2269"
                        zFract="0.19022952"/>
                  <atom elementType="O"
                        id="a48"
                        x3="-0.0270"
                        xFract="-0.00319905"
                        y3="-0.12095"
                        yFract="-0.01433057"
                        z3="8.65903"
                        zFract="0.38969532"/>
                  <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="2.13751"
                        xFract="0.25325948"
                        y3="2.09228"
                        yFract="0.24790047"
                        z3="4.25113"
                        zFract="0.19131998"/>
                  <atom elementType="O"
                        id="a51"
                        x3="2.18752"
                        xFract="0.25918483"
                        y3="2.0927"
                        yFract="0.24795024"
                        z3="8.65121"
                        zFract="0.38934338"/>
                  <atom elementType="O"
                        id="a52"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
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</module>
