<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.2.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">16May21 (build Jun 30 2023 17:28:47) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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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>
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                        y3="2.1463932"
                        yFract="0.25431199"
                        z3="9.46253321"
                        zFract="0.42585658"/>
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                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.75119271"
                        y3="2.06471417"
                        yFract="0.24463438"
                        z3="6.35725732"
                        zFract="0.28610519"/>
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                        yFract="0.99902399"
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                        zFract="0.28505153"/>
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                        z3="6.36668927"
                        zFract="0.28652967"/>
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                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.28508248"/>
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                        xFract="0.49908806"
                        y3="4.22727908"
                        yFract="0.50086245"
                        z3="6.3218853"
                        zFract="0.28451329"/>
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                        yFract="0.7534855"
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                        yFract="0.74910598"
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                        zFract="0.1904266"/>
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                        z3="0.0000"
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                        zFract="0.28627997"/>
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                        y3="2.0907833"
                        yFract="0.24772314"
                        z3="4.24518944"
                        zFract="0.19105263"/>
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                        y3="0.00491571"
                        yFract="0.00058243"
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                        zFract="0.1898071"/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        yFract="0.0000"
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:lhfone">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.5000"
                           z3="2.10979"
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                           y3="2.06471"
                           yFract="0.24463389"
                           z3="6.35726"
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                           y3="8.43176"
                           yFract="0.9990237"
                           z3="6.33385"
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                           y3="4.23874"
                           yFract="0.50222038"
                           z3="8.40476"
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                           xFract="0.24965758"
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                           z3="6.36669"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           y3="4.24733"
                           yFract="0.50323815"
                           z3="6.33453"
                           zFract="0.28508236"/>
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                           y3="4.22728"
                           yFract="0.50086256"
                           z3="6.32189"
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                           y3="6.35942"
                           yFract="0.75348578"
                           z3="6.36519"
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                           x3="4.21327"
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                           y3="6.32245"
                           yFract="0.74910545"
                           z3="4.23128"
                           zFract="0.19042664"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a13"
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                           xFract="0.00179028"
                           y3="2.10097"
                           yFract="0.24893009"
                           z3="4.22694"
                           zFract="0.19023132"/>
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                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a15"
                           x3="2.10627"
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                           y3="4.21165"
                           yFract="0.49901066"
                           z3="4.21103"
                           zFract="0.1895153"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.36047"
                           yFract="0.75361019"
                           z3="6.36114"
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                           y3="2.09078"
                           yFract="0.24772275"
                           z3="4.24519"
                           zFract="0.19105266"/>
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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="2.09556"
                           xFract="0.2482891"
                           y3="8.42916"
                           yFract="0.99871564"
                           z3="8.54942"
                           zFract="0.38476238"/>
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                           id="a24"
                           x3="6.35296"
                           xFract="0.75272038"
                           y3="8.43288"
                           yFract="0.9991564"
                           z3="8.54933"
                           zFract="0.38475833"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="8.43381"
                           xFract="0.99926659"
                           y3="8.41082"
                           yFract="0.99654265"
                           z3="6.36976"
                           zFract="0.28666787"/>
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                           id="a27"
                           x3="2.10423"
                           xFract="0.24931635"
                           y3="0.00492"
                           yFract="0.00058294"
                           z3="4.21751"
                           zFract="0.18980693"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="6.32888"
                           xFract="0.7498673"
                           y3="8.43909"
                           yFract="0.99989218"
                           z3="4.22031"
                           zFract="0.18993294"/>
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                           id="a30"
                           x3="0.02198"
                           xFract="0.00260427"
                           y3="6.33341"
                           yFract="0.75040403"
                           z3="8.59354"
                           zFract="0.38674797"/>
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                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="8.43855"
                           xFract="0.9998282"
                           y3="6.34107"
                           yFract="0.75131161"
                           z3="4.19509"
                           zFract="0.18879793"/>
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                           id="a33"
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                           xFract="0.74930569"
                           y3="4.22232"
                           yFract="0.50027488"
                           z3="4.21858"
                           zFract="0.18985509"/>
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                           id="a34"
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                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
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                     <bond atomRefs2="a40 a81" order="S"/>
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                     <bond atomRefs2="a41 a78" 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.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.0906"
                           xFract="0.24770142"
                           y3="2.14497"
                           yFract="0.25414336"
                           z3="9.45264"
                           zFract="0.42541134"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33941"
                           xFract="0.75111493"
                           y3="2.06943"
                           yFract="0.24519313"
                           z3="6.35336"
                           zFract="0.28592979"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20491"
                           xFract="0.49821209"
                           y3="8.42853"
                           yFract="0.998641"
                           z3="6.33123"
                           zFract="0.28493384"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10278"
                           xFract="0.24914455"
                           y3="4.29218"
                           yFract="0.50855213"
                           z3="8.4000"
                           zFract="0.3780378"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10797"
                           xFract="0.24975948"
                           y3="2.0792"
                           yFract="0.24635071"
                           z3="6.31021"
                           zFract="0.28398785"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00032"
                           xFract="0.00003791"
                           y3="4.25026"
                           yFract="0.50358531"
                           z3="6.33174"
                           zFract="0.2849568"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21237"
                           xFract="0.49909597"
                           y3="4.23129"
                           yFract="0.50133768"
                           z3="6.3175"
                           zFract="0.28431593"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3512"
                           xFract="0.75251185"
                           y3="6.36052"
                           yFract="0.75361611"
                           z3="6.36318"
                           zFract="0.28637174"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21365"
                           xFract="0.49924763"
                           y3="6.32315"
                           yFract="0.74918839"
                           z3="4.23022"
                           zFract="0.19037894"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.01471"
                           xFract="0.00174289"
                           y3="2.1007"
                           yFract="0.2488981"
                           z3="4.22477"
                           zFract="0.19013366"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1058"
                           xFract="0.24950237"
                           y3="4.21298"
                           yFract="0.49916825"
                           z3="4.2085"
                           zFract="0.18940144"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09212"
                           xFract="0.24788152"
                           y3="6.36061"
                           yFract="0.75362678"
                           z3="6.3615"
                           zFract="0.28629613"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2043"
                           xFract="0.49813981"
                           y3="2.09005"
                           yFract="0.24763626"
                           z3="4.24206"
                           zFract="0.19091179"/>
                     <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="2.09338"
                           xFract="0.24803081"
                           y3="8.38545"
                           yFract="0.99353673"
                           z3="8.54131"
                           zFract="0.38439739"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35572"
                           xFract="0.75304739"
                           y3="8.42926"
                           yFract="0.99872749"
                           z3="8.54789"
                           zFract="0.38469352"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.43192"
                           xFract="0.99904265"
                           y3="8.40884"
                           yFract="0.99630806"
                           z3="6.36702"
                           zFract="0.28654455"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10356"
                           xFract="0.24923697"
                           y3="0.00227"
                           yFract="0.00026896"
                           z3="4.21413"
                           zFract="0.18965482"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3296"
                           xFract="0.74995261"
                           y3="8.43781"
                           yFract="0.99974052"
                           z3="4.21909"
                           zFract="0.18987804"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0202"
                           xFract="0.00239336"
                           y3="6.33601"
                           yFract="0.75071209"
                           z3="8.60448"
                           zFract="0.38724032"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="8.43841"
                           xFract="0.99981161"
                           y3="6.34151"
                           yFract="0.75136374"
                           z3="4.19328"
                           zFract="0.18871647"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32443"
                           xFract="0.74934005"
                           y3="4.22372"
                           yFract="0.50044076"
                           z3="4.21656"
                           zFract="0.18976418"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.04019"
                           xFract="-0.00476185"
                           y3="2.08902"
                           yFract="0.24751422"
                           z3="8.41278"
                           zFract="0.37861296"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.25864"
                           xFract="0.5045782"
                           y3="2.10869"
                           yFract="0.24984479"
                           z3="8.39887"
                           zFract="0.37798695"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33718"
                           xFract="0.75085071"
                           y3="4.23193"
                           yFract="0.50141351"
                           z3="8.42913"
                           zFract="0.37934878"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21487"
                           xFract="0.49939218"
                           y3="6.33375"
                           yFract="0.75044431"
                           z3="8.44945"
                           zFract="0.38026328"/>
                     <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="-0.00211"
                           xFract="-0.00025"
                           y3="2.23696"
                           yFract="0.26504265"
                           z3="6.3263"
                           zFract="0.28471197"/>
                     <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="2.27983"
                           xFract="0.27012204"
                           y3="0.02543"
                           yFract="0.00301303"
                           z3="6.28165"
                           zFract="0.28270252"/>
                     <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="0.01592"
                           xFract="0.00188626"
                           y3="0.03352"
                           yFract="0.00397156"
                           z3="4.35292"
                           zFract="0.19590099"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04367"
                           xFract="0.00517417"
                           y3="-0.00631"
                           yFract="-0.00074763"
                           z3="8.38413"
                           zFract="0.37732358"/>
                     <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="2.11534"
                           xFract="0.2506327"
                           y3="2.13543"
                           yFract="0.25301303"
                           z3="4.23985"
                           zFract="0.19081233"/>
                     <atom elementType="O"
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                           x3="2.09451"
                           xFract="0.24816469"
                           y3="2.15133"
                           yFract="0.25489692"
                           z3="8.54048"
                           zFract="0.38436004"/>
                     <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="4.22417"
                           xFract="0.50049408"
                           y3="2.1843"
                           yFract="0.25880332"
                           z3="6.32259"
                           zFract="0.284545"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.3300"
                           xFract="0.7500"
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                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a78" 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.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.09218"
                           xFract="0.24788863"
                           y3="2.14324"
                           yFract="0.25393839"
                           z3="9.52447"
                           zFract="0.42864401"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33836"
                           xFract="0.75099052"
                           y3="2.07481"
                           yFract="0.24583057"
                           z3="6.34751"
                           zFract="0.28566652"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20613"
                           xFract="0.49835664"
                           y3="8.42582"
                           yFract="0.99831991"
                           z3="6.33065"
                           zFract="0.28490774"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10049"
                           xFract="0.24887322"
                           y3="4.34359"
                           yFract="0.51464336"
                           z3="8.39357"
                           zFract="0.37774842"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10912"
                           xFract="0.24989573"
                           y3="2.08367"
                           yFract="0.24688033"
                           z3="6.25372"
                           zFract="0.28144554"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00031"
                           xFract="-0.00003673"
                           y3="4.2518"
                           yFract="0.50376777"
                           z3="6.32969"
                           zFract="0.28486454"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21234"
                           xFract="0.49909242"
                           y3="4.23494"
                           yFract="0.50177014"
                           z3="6.31412"
                           zFract="0.28416382"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.35171"
                           xFract="0.75257227"
                           y3="6.3621"
                           yFract="0.75380332"
                           z3="6.36188"
                           zFract="0.28631323"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21419"
                           xFract="0.49931161"
                           y3="6.32415"
                           yFract="0.74930687"
                           z3="4.22897"
                           zFract="0.19032268"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.01363"
                           xFract="0.00161493"
                           y3="2.10015"
                           yFract="0.24883294"
                           z3="4.22268"
                           zFract="0.1900396"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10521"
                           xFract="0.24943246"
                           y3="4.21527"
                           yFract="0.49943957"
                           z3="4.20522"
                           zFract="0.18925383"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09077"
                           xFract="0.24772156"
                           y3="6.36162"
                           yFract="0.75374645"
                           z3="6.3588"
                           zFract="0.28617462"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20521"
                           xFract="0.49824763"
                           y3="2.08898"
                           yFract="0.24750948"
                           z3="4.23927"
                           zFract="0.19078623"/>
                     <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="2.0913"
                           xFract="0.24778436"
                           y3="8.3404"
                           yFract="0.98819905"
                           z3="8.53178"
                           zFract="0.3839685"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35815"
                           xFract="0.75333531"
                           y3="8.42441"
                           yFract="0.99815284"
                           z3="8.54703"
                           zFract="0.38465482"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.42963"
                           xFract="0.99877133"
                           y3="8.40723"
                           yFract="0.9961173"
                           z3="6.36478"
                           zFract="0.28644374"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10261"
                           xFract="0.24912441"
                           y3="-0.00088"
                           yFract="-0.00010427"
                           z3="4.21064"
                           zFract="0.18949775"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3308"
                           xFract="0.75009479"
                           y3="8.43628"
                           yFract="0.99955924"
                           z3="4.21745"
                           zFract="0.18980423"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01734"
                           xFract="0.0020545"
                           y3="6.33857"
                           yFract="0.7510154"
                           z3="8.61528"
                           zFract="0.38772637"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="8.43803"
                           xFract="0.99976659"
                           y3="6.34217"
                           yFract="0.75144194"
                           z3="4.19138"
                           zFract="0.18863096"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32479"
                           xFract="0.7493827"
                           y3="4.22573"
                           yFract="0.50067891"
                           z3="4.21485"
                           zFract="0.18968722"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.09556"
                           xFract="-0.01132227"
                           y3="2.08829"
                           yFract="0.24742773"
                           z3="8.39193"
                           zFract="0.37767462"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.31341"
                           xFract="0.51106754"
                           y3="2.10812"
                           yFract="0.24977725"
                           z3="8.37848"
                           zFract="0.37706931"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.34038"
                           xFract="0.75122986"
                           y3="4.2390"
                           yFract="0.50225118"
                           z3="8.42702"
                           zFract="0.37925383"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21974"
                           xFract="0.49996919"
                           y3="6.33404"
                           yFract="0.75047867"
                           z3="8.4486"
                           zFract="0.38022502"/>
                     <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="0.00784"
                           xFract="0.00092891"
                           y3="2.22925"
                           yFract="0.26412915"
                           z3="6.33204"
                           zFract="0.2849703"/>
                     <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="2.2784"
                           xFract="0.26995261"
                           y3="0.03781"
                           yFract="0.00447986"
                           z3="6.28947"
                           zFract="0.28305446"/>
                     <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="0.0177"
                           xFract="0.00209716"
                           y3="0.03457"
                           yFract="0.00409597"
                           z3="4.35278"
                           zFract="0.19589469"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04874"
                           xFract="0.00577488"
                           y3="0.02333"
                           yFract="0.00276422"
                           z3="8.38954"
                           zFract="0.37756706"/>
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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="2.11509"
                           xFract="0.25060308"
                           y3="2.14332"
                           yFract="0.25394787"
                           z3="4.24158"
                           zFract="0.19089019"/>
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                           xFract="0.2487737"
                           y3="2.15789"
                           yFract="0.25567417"
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                           zFract="0.38468542"/>
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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="0.49943839"
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                           yFract="0.25806754"
                           z3="6.32946"
                           zFract="0.28485419"/>
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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="0.25165995"
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                           yFract="0.49591943"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
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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="0.24795498"
                           y3="2.14317"
                           yFract="0.25393009"
                           z3="9.53354"
                           zFract="0.42905221"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.33787"
                           xFract="0.75093246"
                           y3="2.07591"
                           yFract="0.2459609"
                           z3="6.34456"
                           zFract="0.28553375"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20511"
                           xFract="0.49823578"
                           y3="8.42676"
                           yFract="0.99843128"
                           z3="6.33305"
                           zFract="0.28501575"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10133"
                           xFract="0.24897275"
                           y3="4.34074"
                           yFract="0.51430569"
                           z3="8.3919"
                           zFract="0.37767327"/>
                     <atom elementType="Ni"
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                           x3="2.10954"
                           xFract="0.2499455"
                           y3="2.08511"
                           yFract="0.24705095"
                           z3="6.2512"
                           zFract="0.28133213"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00007"
                           xFract="-0.00000829"
                           y3="4.2498"
                           yFract="0.50353081"
                           z3="6.33045"
                           zFract="0.28489874"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21196"
                           xFract="0.49904739"
                           y3="4.23422"
                           yFract="0.50168483"
                           z3="6.31531"
                           zFract="0.28421737"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.35065"
                           xFract="0.75244668"
                           y3="6.36276"
                           yFract="0.75388152"
                           z3="6.36187"
                           zFract="0.28631278"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21429"
                           xFract="0.49932346"
                           y3="6.32441"
                           yFract="0.74933768"
                           z3="4.22889"
                           zFract="0.19031908"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.01262"
                           xFract="0.00149526"
                           y3="2.10001"
                           yFract="0.24881635"
                           z3="4.22265"
                           zFract="0.19003825"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1050"
                           xFract="0.24940758"
                           y3="4.21662"
                           yFract="0.49959953"
                           z3="4.20412"
                           zFract="0.18920432"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09068"
                           xFract="0.2477109"
                           y3="6.36258"
                           yFract="0.75386019"
                           z3="6.35578"
                           zFract="0.2860387"/>
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                           x3="4.20615"
                           xFract="0.498359"
                           y3="2.08865"
                           yFract="0.24747038"
                           z3="4.23945"
                           zFract="0.19079433"/>
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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="2.09102"
                           xFract="0.24775118"
                           y3="8.33722"
                           yFract="0.98782227"
                           z3="8.53001"
                           zFract="0.38388884"/>
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                           id="a24"
                           x3="6.3585"
                           xFract="0.75337678"
                           y3="8.42196"
                           yFract="0.99786256"
                           z3="8.54761"
                           zFract="0.38468092"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.42911"
                           xFract="0.99870972"
                           y3="8.40771"
                           yFract="0.99617417"
                           z3="6.36585"
                           zFract="0.2864919"/>
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                           id="a27"
                           x3="2.10237"
                           xFract="0.24909597"
                           y3="-0.00175"
                           yFract="-0.00020735"
                           z3="4.21037"
                           zFract="0.1894856"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33118"
                           xFract="0.75013981"
                           y3="8.43616"
                           yFract="0.99954502"
                           z3="4.21723"
                           zFract="0.18979433"/>
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                           id="a30"
                           x3="0.01542"
                           xFract="0.00182701"
                           y3="6.33976"
                           yFract="0.7511564"
                           z3="8.61801"
                           zFract="0.38784923"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="8.43792"
                           xFract="0.99975355"
                           y3="6.34236"
                           yFract="0.75146445"
                           z3="4.19131"
                           zFract="0.18862781"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32496"
                           xFract="0.74940284"
                           y3="4.22638"
                           yFract="0.50075592"
                           z3="4.21487"
                           zFract="0.18968812"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
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                           xFract="-0.01156754"
                           y3="2.0890"
                           yFract="0.24751185"
                           z3="8.38943"
                           zFract="0.37756211"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.51154384"
                           y3="2.10823"
                           yFract="0.24979028"
                           z3="8.3765"
                           zFract="0.3769802"/>
                     <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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                           x3="6.34068"
                           xFract="0.7512654"
                           y3="4.24274"
                           yFract="0.50269431"
                           z3="8.42767"
                           zFract="0.37928308"/>
                     <atom elementType="Zn"
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                           x3="4.22403"
                           xFract="0.50047749"
                           y3="6.33405"
                           yFract="0.75047986"
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                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
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                     <bond atomRefs2="a22 a49" order="S"/>
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                     <bond atomRefs2="a24 a81" order="S"/>
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                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
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                     <bond atomRefs2="a31 a42" order="S"/>
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                     <bond atomRefs2="a34 a52" order="S"/>
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                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.09775"
                           xFract="0.24854858"
                           y3="2.14249"
                           yFract="0.25384953"
                           z3="9.61524"
                           zFract="0.43272907"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33341"
                           xFract="0.75040403"
                           y3="2.08576"
                           yFract="0.24712796"
                           z3="6.31806"
                           zFract="0.28434113"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19599"
                           xFract="0.49715521"
                           y3="8.4352"
                           yFract="0.99943128"
                           z3="6.35458"
                           zFract="0.2859847"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10892"
                           xFract="0.24987204"
                           y3="4.31513"
                           yFract="0.51127133"
                           z3="8.37688"
                           zFract="0.3769973"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11334"
                           xFract="0.25039573"
                           y3="2.09808"
                           yFract="0.24858768"
                           z3="6.22861"
                           zFract="0.28031548"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00216"
                           xFract="0.00025592"
                           y3="4.23183"
                           yFract="0.50140166"
                           z3="6.33731"
                           zFract="0.28520747"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20863"
                           xFract="0.49865284"
                           y3="4.22767"
                           yFract="0.50090877"
                           z3="6.32598"
                           zFract="0.28469757"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34116"
                           xFract="0.75132227"
                           y3="6.36875"
                           yFract="0.75459123"
                           z3="6.36186"
                           zFract="0.28631233"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21512"
                           xFract="0.4994218"
                           y3="6.32671"
                           yFract="0.74961019"
                           z3="4.22821"
                           zFract="0.19028848"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00349"
                           xFract="0.00041351"
                           y3="2.09871"
                           yFract="0.24866232"
                           z3="4.22239"
                           zFract="0.19002655"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10304"
                           xFract="0.24917536"
                           y3="4.22879"
                           yFract="0.50104147"
                           z3="4.19427"
                           zFract="0.18876103"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08989"
                           xFract="0.2476173"
                           y3="6.37122"
                           yFract="0.75488389"
                           z3="6.32862"
                           zFract="0.28481638"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21463"
                           xFract="0.49936374"
                           y3="2.08574"
                           yFract="0.24712559"
                           z3="4.24113"
                           zFract="0.19086994"/>
                     <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="2.08853"
                           xFract="0.24745616"
                           y3="8.30859"
                           yFract="0.98443009"
                           z3="8.51407"
                           zFract="0.38317147"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36169"
                           xFract="0.75375474"
                           y3="8.3999"
                           yFract="0.99524882"
                           z3="8.55284"
                           zFract="0.38491629"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.42437"
                           xFract="0.9981481"
                           y3="8.41204"
                           yFract="0.9966872"
                           z3="6.37551"
                           zFract="0.28692664"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10019"
                           xFract="0.24883768"
                           y3="-0.00953"
                           yFract="-0.00112915"
                           z3="4.20796"
                           zFract="0.18937714"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33458"
                           xFract="0.75054265"
                           y3="8.43508"
                           yFract="0.99941706"
                           z3="4.2153"
                           zFract="0.18970747"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00178"
                           xFract="-0.0002109"
                           y3="6.35054"
                           yFract="0.75243365"
                           z3="8.64258"
                           zFract="0.388955"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="8.43687"
                           xFract="0.99962915"
                           y3="6.34409"
                           yFract="0.75166943"
                           z3="4.19068"
                           zFract="0.18859946"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32652"
                           xFract="0.74958768"
                           y3="4.23226"
                           yFract="0.50145261"
                           z3="4.21505"
                           zFract="0.18969622"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.11627"
                           xFract="-0.01377607"
                           y3="2.09537"
                           yFract="0.24826659"
                           z3="8.36694"
                           zFract="0.37654995"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.35354"
                           xFract="0.51582227"
                           y3="2.10923"
                           yFract="0.24990877"
                           z3="8.35871"
                           zFract="0.37617957"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.34335"
                           xFract="0.75158175"
                           y3="4.2764"
                           yFract="0.50668246"
                           z3="8.43348"
                           zFract="0.37954455"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.26259"
                           xFract="0.50504621"
                           y3="6.33414"
                           yFract="0.75049052"
                           z3="8.45704"
                           zFract="0.38060486"/>
                     <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="0.03529"
                           xFract="0.00418128"
                           y3="2.20958"
                           yFract="0.26179858"
                           z3="6.29236"
                           zFract="0.28318452"/>
                     <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="2.28018"
                           xFract="0.27016351"
                           y3="0.06175"
                           yFract="0.00731635"
                           z3="6.2974"
                           zFract="0.28341134"/>
                     <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="0.02696"
                           xFract="0.00319431"
                           y3="0.0337"
                           yFract="0.00399289"
                           z3="4.34358"
                           zFract="0.19548065"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05413"
                           xFract="0.00641351"
                           y3="0.03085"
                           yFract="0.00365521"
                           z3="8.39267"
                           zFract="0.37770792"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25068365"
                           y3="2.17578"
                           yFract="0.25779384"
                           z3="4.20346"
                           zFract="0.18917462"/>
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                           xFract="0.24931754"
                           y3="2.17714"
                           yFract="0.25795498"
                           z3="8.66122"
                           zFract="0.38979388"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.18873"
                           xFract="0.49629502"
                           y3="2.16693"
                           yFract="0.25674526"
                           z3="6.2845"
                           zFract="0.28283078"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.72442773"
                           y3="0.01405"
                           yFract="0.00166469"
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                           zFract="0.28260666"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49496445"
                           y3="8.43093"
                           yFract="0.99892536"
                           z3="4.3505"
                           zFract="0.19579208"/>
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                           xFract="0.49359953"
                           y3="0.03021"
                           yFract="0.00357938"
                           z3="8.34648"
                           zFract="0.37562916"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
                           x3="6.32111"
                           xFract="0.74894668"
                           y3="2.09408"
                           yFract="0.24811374"
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                           x3="6.3194"
                           xFract="0.74874408"
                           y3="2.12559"
                           yFract="0.25184716"
                           z3="8.49649"
                           zFract="0.38238029"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.09792"
                           xFract="0.24856872"
                           y3="2.14219"
                           yFract="0.25381398"
                           z3="9.62794"
                           zFract="0.43330063"/>
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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="6.33325"
                           xFract="0.75038507"
                           y3="2.08509"
                           yFract="0.24704858"
                           z3="6.31917"
                           zFract="0.28439109"/>
                     <atom elementType="Ni"
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                           x3="4.19754"
                           xFract="0.49733886"
                           y3="8.43542"
                           yFract="0.99945735"
                           z3="6.35182"
                           zFract="0.28586049"/>
                     <atom elementType="Ni"
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                           x3="2.10901"
                           xFract="0.2498827"
                           y3="4.31425"
                           yFract="0.51116706"
                           z3="8.37924"
                           zFract="0.37710351"/>
                     <atom elementType="Ni"
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                           x3="2.11363"
                           xFract="0.25043009"
                           y3="2.09713"
                           yFract="0.24847512"
                           z3="6.23164"
                           zFract="0.28045185"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.00219"
                           xFract="0.00025948"
                           y3="4.23418"
                           yFract="0.50168009"
                           z3="6.33664"
                           zFract="0.28517732"/>
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                           x3="4.20855"
                           xFract="0.49864336"
                           y3="4.22833"
                           yFract="0.50098697"
                           z3="6.32477"
                           zFract="0.28464311"/>
                     <atom elementType="Ni"
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                           xFract="0.75138152"
                           y3="6.36849"
                           yFract="0.75456043"
                           z3="6.36115"
                           zFract="0.28628038"/>
                     <atom elementType="Ni"
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                           x3="4.21546"
                           xFract="0.49946209"
                           y3="6.32625"
                           yFract="0.74955569"
                           z3="4.22873"
                           zFract="0.19031188"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.00494"
                           xFract="0.00058531"
                           y3="2.09901"
                           yFract="0.24869787"
                           z3="4.22082"
                           zFract="0.1899559"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10332"
                           xFract="0.24920853"
                           y3="4.22714"
                           yFract="0.50084597"
                           z3="4.19435"
                           zFract="0.18876463"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           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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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24765521"
                           y3="6.37104"
                           yFract="0.75486256"
                           z3="6.33156"
                           zFract="0.28494869"/>
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                           xFract="0.49919431"
                           y3="2.08614"
                           yFract="0.24717299"
                           z3="4.2391"
                           zFract="0.19077858"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24746682"
                           y3="8.31448"
                           yFract="0.98512796"
                           z3="8.51552"
                           zFract="0.38323672"/>
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                           xFract="0.75376422"
                           y3="8.40171"
                           yFract="0.99546327"
                           z3="8.55311"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99813033"
                           y3="8.41182"
                           yFract="0.99666114"
                           z3="6.37455"
                           zFract="0.28688344"/>
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                           xFract="0.24888152"
                           y3="-0.00787"
                           yFract="-0.00093246"
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                           zFract="0.18940504"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.33395"
                           xFract="0.75046801"
                           y3="8.43482"
                           yFract="0.99938626"
                           z3="4.21617"
                           zFract="0.18974662"/>
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                           xFract="-0.00003673"
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                           yFract="0.75240284"
                           z3="8.64191"
                           zFract="0.38892484"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99959479"
                           y3="6.34369"
                           yFract="0.75162204"
                           z3="4.19184"
                           zFract="0.18865167"/>
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                           xFract="0.74954858"
                           y3="4.23264"
                           yFract="0.50149763"
                           z3="4.21538"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a37 a69" 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.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.09879"
                           xFract="0.2486718"
                           y3="2.14184"
                           yFract="0.25377251"
                           z3="9.6499"
                           zFract="0.43428893"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.33247"
                           xFract="0.75029265"
                           y3="2.08598"
                           yFract="0.24715403"
                           z3="6.31621"
                           zFract="0.28425788"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19746"
                           xFract="0.49732938"
                           y3="8.43681"
                           yFract="0.99962204"
                           z3="6.35274"
                           zFract="0.28590189"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11018"
                           xFract="0.25002133"
                           y3="4.30983"
                           yFract="0.51064336"
                           z3="8.37895"
                           zFract="0.37709046"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11442"
                           xFract="0.2505237"
                           y3="2.09825"
                           yFract="0.24860782"
                           z3="6.23079"
                           zFract="0.28041359"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00254"
                           xFract="0.00030095"
                           y3="4.23345"
                           yFract="0.5015936"
                           z3="6.3371"
                           zFract="0.28519802"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2080"
                           xFract="0.4985782"
                           y3="4.22791"
                           yFract="0.5009372"
                           z3="6.32536"
                           zFract="0.28466967"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34068"
                           xFract="0.7512654"
                           y3="6.36915"
                           yFract="0.75463863"
                           z3="6.36058"
                           zFract="0.28625473"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21584"
                           xFract="0.49950711"
                           y3="6.32621"
                           yFract="0.74955095"
                           z3="4.22905"
                           zFract="0.19032628"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00478"
                           xFract="0.00056635"
                           y3="2.09907"
                           yFract="0.24870498"
                           z3="4.21953"
                           zFract="0.18989784"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10325"
                           xFract="0.24920024"
                           y3="4.22759"
                           yFract="0.50089929"
                           z3="4.19298"
                           zFract="0.18870297"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09035"
                           xFract="0.2476718"
                           y3="6.37215"
                           yFract="0.75499408"
                           z3="6.32997"
                           zFract="0.28487714"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21329"
                           xFract="0.49920498"
                           y3="2.08604"
                           yFract="0.24716114"
                           z3="4.23773"
                           zFract="0.19071692"/>
                     <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="2.08834"
                           xFract="0.24743365"
                           y3="8.31502"
                           yFract="0.98519194"
                           z3="8.51437"
                           zFract="0.38318497"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36231"
                           xFract="0.7538282"
                           y3="8.39996"
                           yFract="0.99525592"
                           z3="8.55408"
                           zFract="0.3849721"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.42342"
                           xFract="0.99803555"
                           y3="8.41227"
                           yFract="0.99671445"
                           z3="6.37518"
                           zFract="0.28691179"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10054"
                           xFract="0.24887915"
                           y3="-0.00767"
                           yFract="-0.00090877"
                           z3="4.20872"
                           zFract="0.18941134"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33394"
                           xFract="0.75046682"
                           y3="8.43446"
                           yFract="0.9993436"
                           z3="4.21659"
                           zFract="0.18976553"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00164"
                           xFract="-0.00019431"
                           y3="6.35163"
                           yFract="0.7525628"
                           z3="8.64493"
                           zFract="0.38906076"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="8.43619"
                           xFract="0.99954858"
                           y3="6.34363"
                           yFract="0.75161493"
                           z3="4.19267"
                           zFract="0.18868902"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32615"
                           xFract="0.74954384"
                           y3="4.23379"
                           yFract="0.50163389"
                           z3="4.21567"
                           zFract="0.18972412"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.11088"
                           xFract="-0.01313744"
                           y3="2.09619"
                           yFract="0.24836374"
                           z3="8.36605"
                           zFract="0.3765099"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.34494"
                           xFract="0.51480332"
                           y3="2.10921"
                           yFract="0.2499064"
                           z3="8.35789"
                           zFract="0.37614266"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.34405"
                           xFract="0.75166469"
                           y3="4.2767"
                           yFract="0.50671801"
                           z3="8.43482"
                           zFract="0.37960486"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.26068"
                           xFract="0.50481991"
                           y3="6.33346"
                           yFract="0.75040995"
                           z3="8.4581"
                           zFract="0.38065257"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.03897"
                           xFract="0.0046173"
                           y3="2.20597"
                           yFract="0.26137085"
                           z3="6.29021"
                           zFract="0.28308776"/>
                     <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="2.27855"
                           xFract="0.26997038"
                           y3="0.06603"
                           yFract="0.00782346"
                           z3="6.29625"
                           zFract="0.28335959"/>
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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="0.02955"
                           xFract="0.00350118"
                           y3="0.03259"
                           yFract="0.00386137"
                           z3="4.3431"
                           zFract="0.19545905"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05332"
                           xFract="0.00631754"
                           y3="0.02841"
                           yFract="0.00336611"
                           z3="8.39274"
                           zFract="0.37771107"/>
                     <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="0.25066114"
                           y3="2.17846"
                           yFract="0.25811137"
                           z3="4.19597"
                           zFract="0.18883753"/>
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                           x3="2.10458"
                           xFract="0.24935782"
                           y3="2.17831"
                           yFract="0.2580936"
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                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.10361"
                           xFract="0.24924289"
                           y3="2.14163"
                           yFract="0.25374763"
                           z3="9.71892"
                           zFract="0.43739514"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32892"
                           xFract="0.74987204"
                           y3="2.08817"
                           yFract="0.24741351"
                           z3="6.30696"
                           zFract="0.28384158"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19915"
                           xFract="0.49752962"
                           y3="0.0029"
                           yFract="0.0003436"
                           z3="6.34976"
                           zFract="0.28576778"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11496"
                           xFract="0.25058768"
                           y3="4.29045"
                           yFract="0.50834716"
                           z3="8.38393"
                           zFract="0.37731458"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11842"
                           xFract="0.25099763"
                           y3="2.10049"
                           yFract="0.24887322"
                           z3="6.23107"
                           zFract="0.28042619"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00404"
                           xFract="0.00047867"
                           y3="4.23591"
                           yFract="0.50188507"
                           z3="6.33731"
                           zFract="0.28520747"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2055"
                           xFract="0.49828199"
                           y3="4.22832"
                           yFract="0.50098578"
                           z3="6.32439"
                           zFract="0.28462601"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33775"
                           xFract="0.75091825"
                           y3="6.37135"
                           yFract="0.75489929"
                           z3="6.35719"
                           zFract="0.28610216"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21788"
                           xFract="0.49974882"
                           y3="6.32496"
                           yFract="0.74940284"
                           z3="4.23158"
                           zFract="0.19044014"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.00819"
                           xFract="0.00097038"
                           y3="2.1001"
                           yFract="0.24882701"
                           z3="4.20937"
                           zFract="0.18944059"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10356"
                           xFract="0.24923697"
                           y3="4.22539"
                           yFract="0.50063863"
                           z3="4.18711"
                           zFract="0.18843879"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09172"
                           xFract="0.24783412"
                           y3="6.37681"
                           yFract="0.75554621"
                           z3="6.33086"
                           zFract="0.28491719"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20958"
                           xFract="0.4987654"
                           y3="2.08675"
                           yFract="0.24724526"
                           z3="4.22568"
                           zFract="0.19017462"/>
                     <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="2.08716"
                           xFract="0.24729384"
                           y3="8.33022"
                           yFract="0.98699289"
                           z3="8.51275"
                           zFract="0.38311206"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36498"
                           xFract="0.75414455"
                           y3="8.39762"
                           yFract="0.99497867"
                           z3="8.55939"
                           zFract="0.38521107"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.41916"
                           xFract="0.99753081"
                           y3="8.41351"
                           yFract="0.99686137"
                           z3="6.37514"
                           zFract="0.28690999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1013"
                           xFract="0.24896919"
                           y3="-0.00248"
                           yFract="-0.00029384"
                           z3="4.21078"
                           zFract="0.18950405"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33243"
                           xFract="0.75028791"
                           y3="8.43233"
                           yFract="0.99909123"
                           z3="4.22059"
                           zFract="0.18994554"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00317"
                           xFract="-0.00037559"
                           y3="6.35701"
                           yFract="0.75320024"
                           z3="8.65715"
                           zFract="0.38961071"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="8.43429"
                           xFract="0.99932346"
                           y3="6.34232"
                           yFract="0.75145972"
                           z3="4.19931"
                           zFract="0.18898785"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32521"
                           xFract="0.74943246"
                           y3="4.23973"
                           yFract="0.50233768"
                           z3="4.21784"
                           zFract="0.18982178"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.09724"
                           xFract="-0.01152133"
                           y3="2.1000"
                           yFract="0.24881517"
                           z3="8.35869"
                           zFract="0.37617867"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.32476"
                           xFract="0.51241232"
                           y3="2.10924"
                           yFract="0.24990995"
                           z3="8.35189"
                           zFract="0.37587264"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.34704"
                           xFract="0.75201896"
                           y3="4.28178"
                           yFract="0.50731991"
                           z3="8.4402"
                           zFract="0.37984698"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.25921"
                           xFract="0.50464573"
                           y3="6.33136"
                           yFract="0.75016114"
                           z3="8.46277"
                           zFract="0.38086274"/>
                     <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="0.05625"
                           xFract="0.00666469"
                           y3="2.19043"
                           yFract="0.25952962"
                           z3="6.27804"
                           zFract="0.28254005"/>
                     <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="2.27359"
                           xFract="0.2693827"
                           y3="0.08472"
                           yFract="0.01003791"
                           z3="6.29376"
                           zFract="0.28324752"/>
                     <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="0.04035"
                           xFract="0.00478081"
                           y3="0.02854"
                           yFract="0.00338152"
                           z3="4.34009"
                           zFract="0.19532358"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05192"
                           xFract="0.00615166"
                           y3="0.02225"
                           yFract="0.00263626"
                           z3="8.39357"
                           zFract="0.37774842"/>
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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="0.25060782"
                           y3="2.1926"
                           yFract="0.25978673"
                           z3="4.16588"
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                           xFract="0.24952844"
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                           yFract="0.25865284"
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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="0.49371327"
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                           yFract="0.25631161"
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                           zFract="0.28228938"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.2500"
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                           xFract="0.25191706"
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                           yFract="0.48927844"
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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.15">
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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="0.25009953"
                           y3="2.14131"
                           yFract="0.25370972"
                           z3="9.82244"
                           zFract="0.44205401"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3236"
                           xFract="0.74924171"
                           y3="2.09147"
                           yFract="0.2478045"
                           z3="6.29308"
                           zFract="0.28321692"/>
                     <atom elementType="Ni"
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                           x3="4.20168"
                           xFract="0.49782938"
                           y3="0.01203"
                           yFract="0.00142536"
                           z3="6.34528"
                           zFract="0.28556616"/>
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                           x3="2.12213"
                           xFract="0.2514372"
                           y3="4.26137"
                           yFract="0.50490166"
                           z3="8.39138"
                           zFract="0.37764986"/>
                     <atom elementType="Ni"
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                           x3="2.12441"
                           xFract="0.25170735"
                           y3="2.10384"
                           yFract="0.24927014"
                           z3="6.2315"
                           zFract="0.28044554"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00629"
                           xFract="0.00074526"
                           y3="4.23959"
                           yFract="0.50232109"
                           z3="6.33763"
                           zFract="0.28522187"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20176"
                           xFract="0.49783886"
                           y3="4.22893"
                           yFract="0.50105806"
                           z3="6.32293"
                           zFract="0.28456031"/>
                     <atom elementType="Ni"
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                           x3="6.33334"
                           xFract="0.75039573"
                           y3="6.37465"
                           yFract="0.75529028"
                           z3="6.3521"
                           zFract="0.28587309"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22094"
                           xFract="0.50011137"
                           y3="6.32308"
                           yFract="0.74918009"
                           z3="4.23537"
                           zFract="0.19061071"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0133"
                           xFract="0.00157583"
                           y3="2.10164"
                           yFract="0.24900948"
                           z3="4.19413"
                           zFract="0.18875473"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10403"
                           xFract="0.24929265"
                           y3="4.2221"
                           yFract="0.50024882"
                           z3="4.1783"
                           zFract="0.1880423"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09376"
                           xFract="0.24807583"
                           y3="6.3838"
                           yFract="0.75637441"
                           z3="6.3322"
                           zFract="0.2849775"/>
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                           xFract="0.49810664"
                           y3="2.08781"
                           yFract="0.24737085"
                           z3="4.2076"
                           zFract="0.18936094"/>
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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="2.08539"
                           xFract="0.24708412"
                           y3="8.35302"
                           yFract="0.98969431"
                           z3="8.51033"
                           zFract="0.38300315"/>
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                           id="a24"
                           x3="6.3690"
                           xFract="0.75462085"
                           y3="8.39411"
                           yFract="0.9945628"
                           z3="8.56735"
                           zFract="0.38556931"/>
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                           id="a25"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="8.41279"
                           xFract="0.99677607"
                           y3="8.41536"
                           yFract="0.99708057"
                           z3="6.37508"
                           zFract="0.28690729"/>
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                           id="a27"
                           x3="2.10244"
                           xFract="0.24910427"
                           y3="0.00531"
                           yFract="0.00062915"
                           z3="4.21386"
                           zFract="0.18964266"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="6.33016"
                           xFract="0.75001896"
                           y3="8.42914"
                           yFract="0.99871327"
                           z3="4.2266"
                           zFract="0.19021602"/>
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                           id="a30"
                           x3="-0.00546"
                           xFract="-0.00064692"
                           y3="6.36507"
                           yFract="0.75415521"
                           z3="8.67549"
                           zFract="0.39043609"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="8.43143"
                           xFract="0.9989846"
                           y3="6.34036"
                           yFract="0.75122749"
                           z3="4.20926"
                           zFract="0.18943564"/>
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                           xFract="0.74926422"
                           y3="4.24864"
                           yFract="0.50339336"
                           z3="4.2211"
                           zFract="0.1899685"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00909716"
                           y3="2.10572"
                           yFract="0.24949289"
                           z3="8.34764"
                           zFract="0.37568137"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.50882701"
                           y3="2.10927"
                           yFract="0.24991351"
                           z3="8.34288"
                           zFract="0.37546715"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
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                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
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                     <bond atomRefs2="a41 a71" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="2.11726"
                           xFract="0.25086019"
                           y3="2.14614"
                           yFract="0.25428199"
                           z3="9.95433"
                           zFract="0.44798965"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3257"
                           xFract="0.74949052"
                           y3="2.09036"
                           yFract="0.24767299"
                           z3="6.30867"
                           zFract="0.28391854"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.17711"
                           xFract="0.49491825"
                           y3="0.00746"
                           yFract="0.00088389"
                           z3="6.33794"
                           zFract="0.28523582"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11591"
                           xFract="0.25070024"
                           y3="4.26109"
                           yFract="0.50486848"
                           z3="8.41195"
                           zFract="0.37857561"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11744"
                           xFract="0.25088152"
                           y3="2.09742"
                           yFract="0.24850948"
                           z3="6.21937"
                           zFract="0.27989964"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00502"
                           xFract="0.00059479"
                           y3="4.24467"
                           yFract="0.50292299"
                           z3="6.33524"
                           zFract="0.28511431"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20385"
                           xFract="0.49808649"
                           y3="4.23954"
                           yFract="0.50231517"
                           z3="6.31151"
                           zFract="0.28404635"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33569"
                           xFract="0.75067417"
                           y3="6.37329"
                           yFract="0.75512915"
                           z3="6.37033"
                           zFract="0.28669352"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21248"
                           xFract="0.499109"
                           y3="6.32249"
                           yFract="0.74911019"
                           z3="4.23576"
                           zFract="0.19062826"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.02563"
                           xFract="0.00303673"
                           y3="2.10342"
                           yFract="0.24922038"
                           z3="4.18022"
                           zFract="0.18812871"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10285"
                           xFract="0.24915284"
                           y3="4.21934"
                           yFract="0.4999218"
                           z3="4.17704"
                           zFract="0.1879856"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09381"
                           xFract="0.24808175"
                           y3="6.38769"
                           yFract="0.75683531"
                           z3="6.3475"
                           zFract="0.28566607"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19206"
                           xFract="0.49668957"
                           y3="2.09249"
                           yFract="0.24792536"
                           z3="4.18771"
                           zFract="0.1884658"/>
                     <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="2.08276"
                           xFract="0.24677251"
                           y3="8.37127"
                           yFract="0.99185664"
                           z3="8.51555"
                           zFract="0.38323807"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.37066"
                           xFract="0.75481754"
                           y3="8.41608"
                           yFract="0.99716588"
                           z3="8.5760"
                           zFract="0.3859586"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40556"
                           xFract="0.99591943"
                           y3="8.4108"
                           yFract="0.99654028"
                           z3="6.3664"
                           zFract="0.28651665"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1021"
                           xFract="0.24906398"
                           y3="0.01689"
                           yFract="0.00200118"
                           z3="4.21596"
                           zFract="0.18973717"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32881"
                           xFract="0.749859"
                           y3="8.43089"
                           yFract="0.99892062"
                           z3="4.23115"
                           zFract="0.19042079"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01314"
                           xFract="0.00155687"
                           y3="6.36496"
                           yFract="0.75414218"
                           z3="8.6813"
                           zFract="0.39069757"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="8.43919"
                           xFract="0.99990403"
                           y3="6.33902"
                           yFract="0.75106872"
                           z3="4.21682"
                           zFract="0.18977588"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32286"
                           xFract="0.74915403"
                           y3="4.24913"
                           yFract="0.50345142"
                           z3="4.22422"
                           zFract="0.19010891"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.0498"
                           xFract="-0.00590047"
                           y3="2.10889"
                           yFract="0.24986848"
                           z3="8.34639"
                           zFract="0.37562511"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.27897"
                           xFract="0.50698697"
                           y3="2.10816"
                           yFract="0.24978199"
                           z3="8.34567"
                           zFract="0.37559271"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.35498"
                           xFract="0.75295972"
                           y3="4.26393"
                           yFract="0.50520498"
                           z3="8.45216"
                           zFract="0.38038524"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23198"
                           xFract="0.50141943"
                           y3="6.32776"
                           yFract="0.7497346"
                           z3="8.47078"
                           zFract="0.38122322"/>
                     <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="0.10564"
                           xFract="0.01251659"
                           y3="2.15427"
                           yFract="0.25524526"
                           z3="6.27416"
                           zFract="0.28236544"/>
                     <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="2.26545"
                           xFract="0.26841825"
                           y3="0.13568"
                           yFract="0.01607583"
                           z3="6.28799"
                           zFract="0.28298785"/>
                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00910071"
                           y3="0.01807"
                           yFract="0.002141"
                           z3="4.33284"
                           zFract="0.1949973"/>
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                           xFract="0.00658768"
                           y3="0.00735"
                           yFract="0.00087085"
                           z3="8.39432"
                           zFract="0.37778218"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25078081"
                           y3="2.21928"
                           yFract="0.26294787"
                           z3="4.10251"
                           zFract="0.18463141"/>
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                           xFract="0.24976066"
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                           yFract="0.25886256"
                           z3="8.96469"
                           zFract="0.4034514"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.48871919"
                           y3="2.16641"
                           yFract="0.25668365"
                           z3="6.27256"
                           zFract="0.28229343"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.72274289"
                           y3="0.03467"
                           yFract="0.00410782"
                           z3="6.29487"
                           zFract="0.28329748"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.48891232"
                           y3="8.42398"
                           yFract="0.9981019"
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                           xFract="0.49118365"
                           y3="0.02348"
                           yFract="0.00278199"
                           z3="8.33293"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11803"
                           xFract="0.25095142"
                           y3="2.14965"
                           yFract="0.25469787"
                           z3="9.96883"
                           zFract="0.44864221"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32642"
                           xFract="0.74957583"
                           y3="2.08799"
                           yFract="0.24739218"
                           z3="6.31556"
                           zFract="0.28422862"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.17935"
                           xFract="0.49518365"
                           y3="0.00686"
                           yFract="0.0008128"
                           z3="6.33749"
                           zFract="0.28521557"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1141"
                           xFract="0.25048578"
                           y3="4.26016"
                           yFract="0.50475829"
                           z3="8.41713"
                           zFract="0.37880873"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11678"
                           xFract="0.25080332"
                           y3="2.09547"
                           yFract="0.24827844"
                           z3="6.21975"
                           zFract="0.27991674"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00478"
                           xFract="0.00056635"
                           y3="4.24549"
                           yFract="0.50302014"
                           z3="6.33531"
                           zFract="0.28511746"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20438"
                           xFract="0.49814929"
                           y3="4.24037"
                           yFract="0.50241351"
                           z3="6.31053"
                           zFract="0.28400225"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33679"
                           xFract="0.7508045"
                           y3="6.37327"
                           yFract="0.75512678"
                           z3="6.37878"
                           zFract="0.28707381"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21016"
                           xFract="0.49883412"
                           y3="6.32432"
                           yFract="0.74932701"
                           z3="4.23495"
                           zFract="0.19059181"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.02663"
                           xFract="0.00315521"
                           y3="2.1032"
                           yFract="0.24919431"
                           z3="4.18138"
                           zFract="0.18818092"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10215"
                           xFract="0.24906991"
                           y3="4.22075"
                           yFract="0.50008886"
                           z3="4.1793"
                           zFract="0.18808731"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09204"
                           xFract="0.24787204"
                           y3="6.3872"
                           yFract="0.75677725"
                           z3="6.34884"
                           zFract="0.28572637"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1913"
                           xFract="0.49659953"
                           y3="2.09326"
                           yFract="0.24801659"
                           z3="4.18968"
                           zFract="0.18855446"/>
                     <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="2.08223"
                           xFract="0.24670972"
                           y3="8.37458"
                           yFract="0.99224882"
                           z3="8.51892"
                           zFract="0.38338974"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.37004"
                           xFract="0.75474408"
                           y3="8.42293"
                           yFract="0.99797749"
                           z3="8.57677"
                           zFract="0.38599325"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40375"
                           xFract="0.99570498"
                           y3="8.40886"
                           yFract="0.99631043"
                           z3="6.36497"
                           zFract="0.2864523"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10181"
                           xFract="0.24902962"
                           y3="0.01819"
                           yFract="0.00215521"
                           z3="4.21514"
                           zFract="0.18970027"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32823"
                           xFract="0.74979028"
                           y3="8.43276"
                           yFract="0.99914218"
                           z3="4.23195"
                           zFract="0.1904568"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01887"
                           xFract="0.00223578"
                           y3="6.36323"
                           yFract="0.7539372"
                           z3="8.67937"
                           zFract="0.39061071"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00226"
                           xFract="0.00026777"
                           y3="6.33958"
                           yFract="0.75113507"
                           z3="4.21659"
                           zFract="0.18976553"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32316"
                           xFract="0.74918957"
                           y3="4.24754"
                           yFract="0.50326303"
                           z3="4.22457"
                           zFract="0.19012466"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.04289"
                           xFract="-0.00508175"
                           y3="2.10845"
                           yFract="0.24981635"
                           z3="8.35099"
                           zFract="0.37583213"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.27623"
                           xFract="0.50666232"
                           y3="2.10833"
                           yFract="0.24980213"
                           z3="8.35019"
                           zFract="0.37579613"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.35454"
                           xFract="0.75290758"
                           y3="4.25721"
                           yFract="0.50440877"
                           z3="8.4517"
                           zFract="0.38036454"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22882"
                           xFract="0.50104502"
                           y3="6.32821"
                           yFract="0.74978791"
                           z3="8.46963"
                           zFract="0.38117147"/>
                     <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="0.10729"
                           xFract="0.01271209"
                           y3="2.15453"
                           yFract="0.25527607"
                           z3="6.27999"
                           zFract="0.28262781"/>
                     <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="2.26223"
                           xFract="0.26803673"
                           y3="0.13614"
                           yFract="0.01613033"
                           z3="6.28924"
                           zFract="0.2830441"/>
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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="0.08145"
                           xFract="0.00965047"
                           y3="0.01924"
                           yFract="0.00227962"
                           z3="4.33213"
                           zFract="0.19496535"/>
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                           xFract="0.00691469"
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                           yFract="0.00096564"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.20">
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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="0.25101896"
                           y3="2.15528"
                           yFract="0.25536493"
                           z3="10.00704"
                           zFract="0.45036184"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32739"
                           xFract="0.74969076"
                           y3="2.08314"
                           yFract="0.24681754"
                           z3="6.32612"
                           zFract="0.28470387"/>
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                           x3="4.18689"
                           xFract="0.49607701"
                           y3="0.00709"
                           yFract="0.00084005"
                           z3="6.33735"
                           zFract="0.28520927"/>
                     <atom elementType="Ni"
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                           x3="2.11235"
                           xFract="0.25027844"
                           y3="4.25704"
                           yFract="0.50438863"
                           z3="8.4238"
                           zFract="0.37910891"/>
                     <atom elementType="Ni"
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                           xFract="0.25084953"
                           y3="2.09245"
                           yFract="0.24792062"
                           z3="6.22436"
                           zFract="0.28012421"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.00466"
                           xFract="0.00055213"
                           y3="4.24615"
                           yFract="0.50309834"
                           z3="6.33608"
                           zFract="0.28515212"/>
                     <atom elementType="Ni"
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                           xFract="0.49820972"
                           y3="4.23955"
                           yFract="0.50231635"
                           z3="6.31122"
                           zFract="0.2840333"/>
                     <atom elementType="Ni"
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                           x3="6.33839"
                           xFract="0.75099408"
                           y3="6.37368"
                           yFract="0.75517536"
                           z3="6.3915"
                           zFract="0.28764626"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20774"
                           xFract="0.49854739"
                           y3="6.3284"
                           yFract="0.74981043"
                           z3="4.23343"
                           zFract="0.1905234"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.02573"
                           xFract="0.00304858"
                           y3="2.10231"
                           yFract="0.24908886"
                           z3="4.18728"
                           zFract="0.18844644"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10103"
                           xFract="0.2489372"
                           y3="4.22393"
                           yFract="0.50046564"
                           z3="4.18426"
                           zFract="0.18831053"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08834"
                           xFract="0.24743365"
                           y3="6.38565"
                           yFract="0.7565936"
                           z3="6.34836"
                           zFract="0.28570477"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19262"
                           xFract="0.49675592"
                           y3="2.09389"
                           yFract="0.24809123"
                           z3="4.19847"
                           zFract="0.18895005"/>
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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="2.08182"
                           xFract="0.24666114"
                           y3="8.37849"
                           yFract="0.99271209"
                           z3="8.52502"
                           zFract="0.38366427"/>
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                           id="a24"
                           x3="6.36845"
                           xFract="0.75455569"
                           y3="8.43202"
                           yFract="0.9990545"
                           z3="8.57656"
                           zFract="0.3859838"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="8.4016"
                           xFract="0.99545024"
                           y3="8.40614"
                           yFract="0.99598815"
                           z3="6.3641"
                           zFract="0.28641314"/>
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                           id="a27"
                           x3="2.10141"
                           xFract="0.24898223"
                           y3="0.01848"
                           yFract="0.00218957"
                           z3="4.21335"
                           zFract="0.18961971"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="6.32729"
                           xFract="0.74967891"
                           y3="8.43598"
                           yFract="0.9995237"
                           z3="4.23235"
                           zFract="0.1904748"/>
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                           id="a30"
                           x3="0.02658"
                           xFract="0.00314929"
                           y3="6.3597"
                           yFract="0.75351896"
                           z3="8.67405"
                           zFract="0.39037129"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.00634"
                           xFract="0.00075118"
                           y3="6.34114"
                           yFract="0.75131991"
                           z3="4.21434"
                           zFract="0.18966427"/>
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                           x3="6.3239"
                           xFract="0.74927725"
                           y3="4.24453"
                           yFract="0.5029064"
                           z3="4.22467"
                           zFract="0.19012916"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="-0.03305"
                           xFract="-0.00391588"
                           y3="2.10682"
                           yFract="0.24962322"
                           z3="8.36186"
                           zFract="0.37632133"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50618009"
                           y3="2.10898"
                           yFract="0.24987915"
                           z3="8.35977"
                           zFract="0.37622727"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75271327"
                           y3="4.24937"
                           yFract="0.50347986"
                           z3="8.44967"
                           zFract="0.38027318"/>
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                           xFract="0.50093246"
                           y3="6.3292"
                           yFract="0.74990521"
                           z3="8.46688"
                           zFract="0.3810477"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.01250237"
                           y3="2.15766"
                           yFract="0.25564692"
                           z3="6.28891"
                           zFract="0.28302925"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26737085"
                           y3="0.13245"
                           yFract="0.01569313"
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                           zFract="0.28319307"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a18 a62" order="S"/>
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                     <bond atomRefs2="a20 a65" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a50" 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 a71" order="S"/>
                     <bond atomRefs2="a24 a81" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.11844"
                           xFract="0.2510"
                           y3="2.16413"
                           yFract="0.25641351"
                           z3="10.05044"
                           zFract="0.45231503"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32929"
                           xFract="0.74991588"
                           y3="2.07687"
                           yFract="0.24607464"
                           z3="6.33754"
                           zFract="0.28521782"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.18536"
                           xFract="0.49589573"
                           y3="0.00888"
                           yFract="0.00105213"
                           z3="6.33472"
                           zFract="0.28509091"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11251"
                           xFract="0.25029739"
                           y3="4.25296"
                           yFract="0.50390521"
                           z3="8.43044"
                           zFract="0.37940774"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11786"
                           xFract="0.25093128"
                           y3="2.08752"
                           yFract="0.24733649"
                           z3="6.23494"
                           zFract="0.28060036"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00491"
                           xFract="0.00058175"
                           y3="4.24631"
                           yFract="0.5031173"
                           z3="6.33762"
                           zFract="0.28522142"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20507"
                           xFract="0.49823104"
                           y3="4.23786"
                           yFract="0.50211611"
                           z3="6.31303"
                           zFract="0.28411476"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33951"
                           xFract="0.75112678"
                           y3="6.37456"
                           yFract="0.75527962"
                           z3="6.40157"
                           zFract="0.28809946"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20762"
                           xFract="0.49853318"
                           y3="6.33388"
                           yFract="0.75045972"
                           z3="4.23299"
                           zFract="0.1905036"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.02287"
                           xFract="0.00270972"
                           y3="2.1011"
                           yFract="0.2489455"
                           z3="4.19821"
                           zFract="0.18893834"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10017"
                           xFract="0.24883531"
                           y3="4.22585"
                           yFract="0.50069313"
                           z3="4.19085"
                           zFract="0.18860711"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08395"
                           xFract="0.24691351"
                           y3="6.3845"
                           yFract="0.75645735"
                           z3="6.34854"
                           zFract="0.28571287"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1957"
                           xFract="0.49712085"
                           y3="2.09476"
                           yFract="0.24819431"
                           z3="4.2123"
                           zFract="0.18957246"/>
                     <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="2.08224"
                           xFract="0.2467109"
                           y3="8.3837"
                           yFract="0.99332938"
                           z3="8.53297"
                           zFract="0.38402205"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36654"
                           xFract="0.75432938"
                           y3="0.00012"
                           yFract="0.00001422"
                           z3="8.57556"
                           zFract="0.38593879"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.4002"
                           xFract="0.99528436"
                           y3="8.40471"
                           yFract="0.99581872"
                           z3="6.36414"
                           zFract="0.28641494"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10141"
                           xFract="0.24898223"
                           y3="0.01861"
                           yFract="0.00220498"
                           z3="4.21262"
                           zFract="0.18958686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32636"
                           xFract="0.74956872"
                           y3="8.43846"
                           yFract="0.99981754"
                           z3="4.23078"
                           zFract="0.19040414"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03419"
                           xFract="0.00405095"
                           y3="6.35503"
                           yFract="0.75296564"
                           z3="8.66572"
                           zFract="0.3899964"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00858"
                           xFract="0.00101659"
                           y3="6.34364"
                           yFract="0.75161611"
                           z3="4.21022"
                           zFract="0.18947885"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3244"
                           xFract="0.74933649"
                           y3="4.24192"
                           yFract="0.50259716"
                           z3="4.22477"
                           zFract="0.19013366"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01946"
                           xFract="-0.00230569"
                           y3="2.1042"
                           yFract="0.2493128"
                           z3="8.37971"
                           zFract="0.37712466"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26455"
                           xFract="0.50527844"
                           y3="2.10984"
                           yFract="0.24998104"
                           z3="8.37441"
                           zFract="0.37688614"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.35085"
                           xFract="0.75247038"
                           y3="4.24293"
                           yFract="0.50271682"
                           z3="8.44518"
                           zFract="0.38007111"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22819"
                           xFract="0.50097038"
                           y3="6.33083"
                           yFract="0.75009834"
                           z3="8.46218"
                           zFract="0.38083618"/>
                     <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="0.09951"
                           xFract="0.01179028"
                           y3="2.16297"
                           yFract="0.25627607"
                           z3="6.30086"
                           zFract="0.28356706"/>
                     <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="2.25464"
                           xFract="0.26713744"
                           y3="0.1261"
                           yFract="0.01494076"
                           z3="6.29772"
                           zFract="0.28342574"/>
                     <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="0.09273"
                           xFract="0.01098697"
                           y3="0.02813"
                           yFract="0.00333294"
                           z3="4.32976"
                           zFract="0.19485869"/>
                     <atom elementType="O"
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                           xFract="0.00789692"
                           y3="0.01558"
                           yFract="0.00184597"
                           z3="8.38905"
                           zFract="0.377545"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2507654"
                           y3="2.21806"
                           yFract="0.26280332"
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                           yFract="0.25757464"
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                           yFract="0.2500"
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                           yFract="0.25857346"
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                           zFract="0.28298965"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.5000"
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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="0.74863626"
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                           yFract="0.24272512"
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                           xFract="0.75121564"
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                           yFract="0.25002725"
                           z3="8.45796"
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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="0.99764455"
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                           yFract="0.74265166"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25093246"
                           y3="4.05391"
                           yFract="0.48032109"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <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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                           y3="2.17093"
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                           yFract="0.5000"
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                           yFract="0.24563507"
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                           yFract="0.00135545"
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                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.28528713"/>
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                           y3="4.23621"
                           yFract="0.50192062"
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                           zFract="0.28420522"/>
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                           y3="6.37545"
                           yFract="0.75538507"
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                           y3="6.33733"
                           yFract="0.75086848"
                           z3="4.23429"
                           zFract="0.19056211"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.2488519"
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                           z3="0.0000"
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                           yFract="0.50056161"
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                           y3="4.2200"
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                           xFract="0.0000"
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                           z3="0.0000"
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                           zFract="0.0000"/>
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                           y3="0.00116"
                           yFract="0.00013744"
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                           y3="8.40599"
                           yFract="0.99597038"
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                           y3="0.01844"
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                           zFract="0.18964041"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="8.43822"
                           yFract="0.9997891"
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                           zFract="0.19026508"/>
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                           y3="6.35215"
                           yFract="0.75262441"
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                           zFract="0.38970882"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.75185071"
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
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                     <bond atomRefs2="a38 a58" order="S"/>
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
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                     <bond atomRefs2="a41 a71" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.11647"
                           xFract="0.25076659"
                           y3="2.1763"
                           yFract="0.25785545"
                           z3="10.09379"
                           zFract="0.45426598"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33262"
                           xFract="0.75031043"
                           y3="2.07102"
                           yFract="0.24538152"
                           z3="6.3447"
                           zFract="0.28554005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.16973"
                           xFract="0.49404384"
                           y3="0.01277"
                           yFract="0.00151303"
                           z3="6.32843"
                           zFract="0.28480783"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11678"
                           xFract="0.25080332"
                           y3="4.2502"
                           yFract="0.5035782"
                           z3="8.43322"
                           zFract="0.37953285"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11805"
                           xFract="0.25095379"
                           y3="2.08156"
                           yFract="0.24663033"
                           z3="6.25486"
                           zFract="0.28149685"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00597"
                           xFract="0.00070735"
                           y3="4.24477"
                           yFract="0.50293483"
                           z3="6.34029"
                           zFract="0.28534158"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20433"
                           xFract="0.49814336"
                           y3="4.2353"
                           yFract="0.5018128"
                           z3="6.31639"
                           zFract="0.28426598"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33841"
                           xFract="0.75099645"
                           y3="6.37641"
                           yFract="0.75549882"
                           z3="6.39749"
                           zFract="0.28791584"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21243"
                           xFract="0.49910308"
                           y3="6.33884"
                           yFract="0.75104739"
                           z3="4.23566"
                           zFract="0.19062376"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.01795"
                           xFract="0.00212678"
                           y3="2.10015"
                           yFract="0.24883294"
                           z3="4.21451"
                           zFract="0.18967192"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10049"
                           xFract="0.24887322"
                           y3="4.22276"
                           yFract="0.50032701"
                           z3="4.19699"
                           zFract="0.18888344"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08055"
                           xFract="0.24651066"
                           y3="6.38496"
                           yFract="0.75651185"
                           z3="6.35138"
                           zFract="0.28584068"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2002"
                           xFract="0.49765403"
                           y3="2.0962"
                           yFract="0.24836493"
                           z3="4.22888"
                           zFract="0.19031863"/>
                     <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="2.08431"
                           xFract="0.24695616"
                           y3="8.38928"
                           yFract="0.99399052"
                           z3="8.54176"
                           zFract="0.38441764"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36489"
                           xFract="0.75413389"
                           y3="0.00001"
                           yFract="0.00000118"
                           z3="8.57253"
                           zFract="0.38580243"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40173"
                           xFract="0.99546564"
                           y3="8.40809"
                           yFract="0.99621919"
                           z3="6.36634"
                           zFract="0.28651395"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1014"
                           xFract="0.24898104"
                           y3="0.01886"
                           yFract="0.0022346"
                           z3="4.21438"
                           zFract="0.18966607"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32603"
                           xFract="0.74952962"
                           y3="8.43739"
                           yFract="0.99969076"
                           z3="4.22484"
                           zFract="0.19013681"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03635"
                           xFract="0.00430687"
                           y3="6.3503"
                           yFract="0.75240521"
                           z3="8.6548"
                           zFract="0.38950495"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00469"
                           xFract="0.00055569"
                           y3="6.34676"
                           yFract="0.75198578"
                           z3="4.20406"
                           zFract="0.18920162"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3239"
                           xFract="0.74927725"
                           y3="4.24225"
                           yFract="0.50263626"
                           z3="4.22464"
                           zFract="0.19012781"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00481"
                           xFract="-0.00056991"
                           y3="2.10108"
                           yFract="0.24894313"
                           z3="8.40524"
                           zFract="0.37827363"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.25335"
                           xFract="0.50395142"
                           y3="2.11041"
                           yFract="0.25004858"
                           z3="8.3934"
                           zFract="0.37774077"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.34952"
                           xFract="0.7523128"
                           y3="4.24382"
                           yFract="0.50282227"
                           z3="8.43677"
                           zFract="0.37969262"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23076"
                           xFract="0.50127488"
                           y3="6.3335"
                           yFract="0.75041469"
                           z3="8.4554"
                           zFract="0.38053105"/>
                     <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="0.08632"
                           xFract="0.01022749"
                           y3="2.1703"
                           yFract="0.25714455"
                           z3="6.31399"
                           zFract="0.28415797"/>
                     <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="2.2602"
                           xFract="0.26779621"
                           y3="0.11714"
                           yFract="0.01387915"
                           z3="6.3048"
                           zFract="0.28374437"/>
                     <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="0.09596"
                           xFract="0.01136967"
                           y3="0.03399"
                           yFract="0.00402725"
                           z3="4.32935"
                           zFract="0.19484023"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06746"
                           xFract="0.00799289"
                           y3="0.02072"
                           yFract="0.00245498"
                           z3="8.38768"
                           zFract="0.37748335"/>
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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="2.11513"
                           xFract="0.25060782"
                           y3="2.21899"
                           yFract="0.26291351"
                           z3="4.13142"
                           zFract="0.18593249"/>
                     <atom elementType="O"
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                           x3="2.09947"
                           xFract="0.24875237"
                           y3="2.16973"
                           yFract="0.25707701"
                           z3="9.10976"
                           zFract="0.4099802"/>
                     <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="4.14094"
                           xFract="0.4906327"
                           y3="2.18396"
                           yFract="0.25876303"
                           z3="6.29751"
                           zFract="0.28341629"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.09507"
                           xFract="0.72216469"
                           y3="0.02064"
                           yFract="0.0024455"
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                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.11338"
                           xFract="0.25040047"
                           y3="2.18757"
                           yFract="0.25919076"
                           z3="10.12005"
                           zFract="0.45544779"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33635"
                           xFract="0.75075237"
                           y3="2.06856"
                           yFract="0.24509005"
                           z3="6.34939"
                           zFract="0.28575113"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.18203"
                           xFract="0.49550118"
                           y3="0.01311"
                           yFract="0.00155332"
                           z3="6.32788"
                           zFract="0.28478308"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11845"
                           xFract="0.25100118"
                           y3="4.25434"
                           yFract="0.50406872"
                           z3="8.43471"
                           zFract="0.37959991"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1150"
                           xFract="0.25059242"
                           y3="2.08057"
                           yFract="0.24651303"
                           z3="6.27343"
                           zFract="0.28233258"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0068"
                           xFract="0.00080569"
                           y3="4.24168"
                           yFract="0.50256872"
                           z3="6.34294"
                           zFract="0.28546085"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20381"
                           xFract="0.49808175"
                           y3="4.23403"
                           yFract="0.50166232"
                           z3="6.31897"
                           zFract="0.28438209"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33569"
                           xFract="0.75067417"
                           y3="6.37861"
                           yFract="0.75575948"
                           z3="6.38495"
                           zFract="0.28735149"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21292"
                           xFract="0.49916114"
                           y3="6.33865"
                           yFract="0.75102488"
                           z3="4.23894"
                           zFract="0.19077138"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.01858"
                           xFract="0.00220142"
                           y3="2.10114"
                           yFract="0.24895024"
                           z3="4.22343"
                           zFract="0.19007336"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10095"
                           xFract="0.24892773"
                           y3="4.21713"
                           yFract="0.49965995"
                           z3="4.19832"
                           zFract="0.18894329"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.07924"
                           xFract="0.24635545"
                           y3="6.3855"
                           yFract="0.75657583"
                           z3="6.35764"
                           zFract="0.28612241"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19891"
                           xFract="0.49750118"
                           y3="2.0990"
                           yFract="0.24869668"
                           z3="4.23404"
                           zFract="0.19055086"/>
                     <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="2.08562"
                           xFract="0.24711137"
                           y3="8.39344"
                           yFract="0.99448341"
                           z3="8.55134"
                           zFract="0.38484878"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36376"
                           xFract="0.7540"
                           y3="-0.00633"
                           yFract="-0.00075"
                           z3="8.56738"
                           zFract="0.38557066"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40467"
                           xFract="0.99581398"
                           y3="8.41474"
                           yFract="0.99700711"
                           z3="6.36802"
                           zFract="0.28658956"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09758"
                           xFract="0.24852844"
                           y3="0.02126"
                           yFract="0.00251896"
                           z3="4.21448"
                           zFract="0.18967057"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32612"
                           xFract="0.74954028"
                           y3="8.43503"
                           yFract="0.99941114"
                           z3="4.21811"
                           zFract="0.18983393"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03323"
                           xFract="0.0039372"
                           y3="6.34757"
                           yFract="0.75208175"
                           z3="8.64627"
                           zFract="0.38912106"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00025"
                           xFract="0.00002962"
                           y3="6.3477"
                           yFract="0.75209716"
                           z3="4.20067"
                           zFract="0.18904905"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32315"
                           xFract="0.74918839"
                           y3="4.24469"
                           yFract="0.50292536"
                           z3="4.22395"
                           zFract="0.19009676"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00267"
                           xFract="0.00031635"
                           y3="2.10056"
                           yFract="0.24888152"
                           z3="8.42696"
                           zFract="0.37925113"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.24899"
                           xFract="0.50343483"
                           y3="2.1096"
                           yFract="0.24995261"
                           z3="8.4085"
                           zFract="0.37842034"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.35073"
                           xFract="0.75245616"
                           y3="4.24655"
                           yFract="0.50314573"
                           z3="8.42837"
                           zFract="0.37931458"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2305"
                           xFract="0.50124408"
                           y3="6.33713"
                           yFract="0.75084479"
                           z3="8.45074"
                           zFract="0.38032133"/>
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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="0.07484"
                           xFract="0.0088673"
                           y3="2.17462"
                           yFract="0.2576564"
                           z3="6.32573"
                           zFract="0.28468632"/>
                     <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="2.25629"
                           xFract="0.26733294"
                           y3="0.11192"
                           yFract="0.01326066"
                           z3="6.31121"
                           zFract="0.28403285"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.09749"
                           xFract="0.01155095"
                           y3="0.03576"
                           yFract="0.00423697"
                           z3="4.33274"
                           zFract="0.1949928"/>
                     <atom elementType="O"
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                           x3="0.06589"
                           xFract="0.00780687"
                           y3="0.02006"
                           yFract="0.00237678"
                           z3="8.38868"
                           zFract="0.37752835"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.26286256"
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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.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.25033531"
                           y3="2.18905"
                           yFract="0.25936611"
                           z3="10.12178"
                           zFract="0.45552565"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.33639"
                           xFract="0.75075711"
                           y3="2.06919"
                           yFract="0.24516469"
                           z3="6.35012"
                           zFract="0.28578398"/>
                     <atom elementType="Ni"
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                           x3="4.18052"
                           xFract="0.49532227"
                           y3="0.01289"
                           yFract="0.00152725"
                           z3="6.32914"
                           zFract="0.28483978"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11759"
                           xFract="0.25089929"
                           y3="4.25585"
                           yFract="0.50424763"
                           z3="8.43625"
                           zFract="0.37966922"/>
                     <atom elementType="Ni"
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                           x3="2.11492"
                           xFract="0.25058294"
                           y3="2.08138"
                           yFract="0.246609"
                           z3="6.27479"
                           zFract="0.28239379"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.00637"
                           xFract="0.00075474"
                           y3="4.2412"
                           yFract="0.50251185"
                           z3="6.34355"
                           zFract="0.2854883"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20396"
                           xFract="0.49809953"
                           y3="4.23329"
                           yFract="0.50157464"
                           z3="6.31975"
                           zFract="0.28441719"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33561"
                           xFract="0.75066469"
                           y3="6.37814"
                           yFract="0.75570379"
                           z3="6.38405"
                           zFract="0.28731098"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21055"
                           xFract="0.49888033"
                           y3="6.33773"
                           yFract="0.75091588"
                           z3="4.23869"
                           zFract="0.19076013"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.01968"
                           xFract="0.00233175"
                           y3="2.10181"
                           yFract="0.24902962"
                           z3="4.22228"
                           zFract="0.1900216"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10063"
                           xFract="0.24888981"
                           y3="4.21771"
                           yFract="0.49972867"
                           z3="4.19772"
                           zFract="0.18891629"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.07919"
                           xFract="0.24634953"
                           y3="6.38593"
                           yFract="0.75662678"
                           z3="6.35805"
                           zFract="0.28614086"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19761"
                           xFract="0.49734716"
                           y3="2.09911"
                           yFract="0.24870972"
                           z3="4.23304"
                           zFract="0.19050585"/>
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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="2.08547"
                           xFract="0.2470936"
                           y3="8.39376"
                           yFract="0.99452133"
                           z3="8.55244"
                           zFract="0.38489829"/>
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                           id="a24"
                           x3="6.36401"
                           xFract="0.75402962"
                           y3="-0.00738"
                           yFract="-0.00087441"
                           z3="8.5667"
                           zFract="0.38554005"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="8.40531"
                           xFract="0.99588981"
                           y3="8.41549"
                           yFract="0.99709597"
                           z3="6.36841"
                           zFract="0.28660711"/>
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                           id="a27"
                           x3="2.0973"
                           xFract="0.24849526"
                           y3="0.02154"
                           yFract="0.00255213"
                           z3="4.21504"
                           zFract="0.18969577"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32607"
                           xFract="0.74953436"
                           y3="8.4357"
                           yFract="0.99949052"
                           z3="4.21721"
                           zFract="0.18979343"/>
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                           id="a30"
                           x3="0.03212"
                           xFract="0.00380569"
                           y3="6.34768"
                           yFract="0.75209479"
                           z3="8.64618"
                           zFract="0.38911701"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.00121"
                           xFract="0.00014336"
                           y3="6.3470"
                           yFract="0.75201422"
                           z3="4.20143"
                           zFract="0.18908326"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32338"
                           xFract="0.74921564"
                           y3="4.24449"
                           yFract="0.50290166"
                           z3="4.22374"
                           zFract="0.19008731"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.00017299"
                           y3="2.10078"
                           yFract="0.24890758"
                           z3="8.42886"
                           zFract="0.37933663"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50365166"
                           y3="2.1097"
                           yFract="0.24996445"
                           z3="8.40964"
                           zFract="0.37847165"/>
                     <atom elementType="Zn"
                           id="a39"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75248697"
                           y3="4.24644"
                           yFract="0.5031327"
                           z3="8.42799"
                           zFract="0.37929748"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23025"
                           xFract="0.50121445"
                           y3="6.33754"
                           yFract="0.75089336"
                           z3="8.4512"
                           zFract="0.38034203"/>
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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="0.07456"
                           xFract="0.00883412"
                           y3="2.17437"
                           yFract="0.25762678"
                           z3="6.32689"
                           zFract="0.28473852"/>
                     <atom elementType="O"
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                           xFract="0.2500"
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                     <bond atomRefs2="a17 a76" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
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                     <bond atomRefs2="a20 a65" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a50" 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 a71" order="S"/>
                     <bond atomRefs2="a24 a61" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11063"
                           xFract="0.25007464"
                           y3="2.19537"
                           yFract="0.26011493"
                           z3="10.13312"
                           zFract="0.456036"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33615"
                           xFract="0.75072867"
                           y3="2.07146"
                           yFract="0.24543365"
                           z3="6.3525"
                           zFract="0.28589109"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.17652"
                           xFract="0.49484834"
                           y3="0.01198"
                           yFract="0.00141943"
                           z3="6.33394"
                           zFract="0.28505581"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11437"
                           xFract="0.25051777"
                           y3="4.26107"
                           yFract="0.50486611"
                           z3="8.44305"
                           zFract="0.37997525"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11492"
                           xFract="0.25058294"
                           y3="2.08489"
                           yFract="0.24702488"
                           z3="6.28032"
                           zFract="0.28264266"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00479"
                           xFract="0.00056754"
                           y3="4.23911"
                           yFract="0.50226422"
                           z3="6.34649"
                           zFract="0.28562061"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20435"
                           xFract="0.49814573"
                           y3="4.23024"
                           yFract="0.50121327"
                           z3="6.32329"
                           zFract="0.28457651"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33501"
                           xFract="0.7505936"
                           y3="6.37645"
                           yFract="0.75550355"
                           z3="6.38023"
                           zFract="0.28713906"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20184"
                           xFract="0.49784834"
                           y3="6.33396"
                           yFract="0.75046919"
                           z3="4.23764"
                           zFract="0.19071287"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.02404"
                           xFract="0.00284834"
                           y3="2.10426"
                           yFract="0.24931991"
                           z3="4.21769"
                           zFract="0.18981503"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09942"
                           xFract="0.24874645"
                           y3="4.2194"
                           yFract="0.49992891"
                           z3="4.19548"
                           zFract="0.18881548"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.07907"
                           xFract="0.24633531"
                           y3="6.38752"
                           yFract="0.75681517"
                           z3="6.35952"
                           zFract="0.28620702"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19255"
                           xFract="0.49674763"
                           y3="2.09926"
                           yFract="0.24872749"
                           z3="4.22941"
                           zFract="0.19034248"/>
                     <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="2.08508"
                           xFract="0.24704739"
                           y3="8.39509"
                           yFract="0.99467891"
                           z3="8.55711"
                           zFract="0.38510846"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3651"
                           xFract="0.75415877"
                           y3="-0.0115"
                           yFract="-0.00136256"
                           z3="8.56379"
                           zFract="0.38540909"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40766"
                           xFract="0.99616825"
                           y3="8.41831"
                           yFract="0.99743009"
                           z3="6.37032"
                           zFract="0.28669307"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09633"
                           xFract="0.24838033"
                           y3="0.02254"
                           yFract="0.00267062"
                           z3="4.21739"
                           zFract="0.18980153"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32551"
                           xFract="0.74946801"
                           y3="8.43822"
                           yFract="0.9997891"
                           z3="4.2142"
                           zFract="0.18965797"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0276"
                           xFract="0.00327014"
                           y3="6.34833"
                           yFract="0.7521718"
                           z3="8.64631"
                           zFract="0.38912286"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00511"
                           xFract="0.00060545"
                           y3="6.34423"
                           yFract="0.75168602"
                           z3="4.20479"
                           zFract="0.18923447"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32427"
                           xFract="0.74932109"
                           y3="4.24346"
                           yFract="0.50277962"
                           z3="4.22292"
                           zFract="0.19005041"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00391"
                           xFract="-0.00046327"
                           y3="2.10155"
                           yFract="0.24899882"
                           z3="8.43637"
                           zFract="0.37967462"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.25834"
                           xFract="0.50454265"
                           y3="2.11029"
                           yFract="0.25003436"
                           z3="8.41446"
                           zFract="0.37868857"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.35173"
                           xFract="0.75257464"
                           y3="4.2463"
                           yFract="0.50311611"
                           z3="8.42714"
                           zFract="0.37925923"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2296"
                           xFract="0.50113744"
                           y3="6.33885"
                           yFract="0.75104858"
                           z3="8.45331"
                           zFract="0.38043699"/>
                     <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="0.07365"
                           xFract="0.0087263"
                           y3="2.1733"
                           yFract="0.2575"
                           z3="6.33143"
                           zFract="0.28494284"/>
                     <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="2.25778"
                           xFract="0.26750948"
                           y3="0.11583"
                           yFract="0.01372393"
                           z3="6.31554"
                           zFract="0.28422772"/>
                     <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="0.09414"
                           xFract="0.01115403"
                           y3="0.03306"
                           yFract="0.00391706"
                           z3="4.3391"
                           zFract="0.19527903"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06434"
                           xFract="0.00762322"
                           y3="0.0143"
                           yFract="0.00169431"
                           z3="8.3916"
                           zFract="0.37765977"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25073223"
                           y3="2.21631"
                           yFract="0.26259597"
                           z3="4.15612"
                           zFract="0.1870441"/>
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                           xFract="0.24875948"
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                           yFract="0.257141"
                           z3="9.15133"
                           zFract="0.41185104"/>
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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="0.49203791"
                           y3="2.17514"
                           yFract="0.25771801"
                           z3="6.31507"
                           zFract="0.28420657"/>
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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="0.72121682"
                           y3="0.01261"
                           yFract="0.00149408"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.48517536"
                           y3="8.43521"
                           yFract="0.99943246"
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                           xFract="0.49052607"
                           y3="0.04653"
                           yFract="0.00551303"
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                           zFract="0.37462511"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.31905"
                           xFract="0.74870261"
                           y3="2.05411"
                           yFract="0.24337796"
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                           zFract="0.19030063"/>
                     <atom elementType="O"
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                           x3="6.34961"
                           xFract="0.75232346"
                           y3="2.09173"
                           yFract="0.24783531"
                           z3="8.45899"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="8.41918"
                           xFract="0.99753318"
                           y3="6.25785"
                           yFract="0.74145142"
                           z3="6.2770"
                           zFract="0.28249325"/>
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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="2.11875"
                           xFract="0.25103673"
                           y3="4.06004"
                           yFract="0.48104739"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.31">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.19532"
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                           yFract="0.2500"
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                           yFract="0.50226659"
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                           y3="4.23027"
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                           zFract="0.19071332"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="0.0000"
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                           xFract="0.7500"
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                           y3="4.2200"
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.7500"
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                           zFract="0.0000"/>
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                           y3="8.39508"
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                           y3="8.41829"
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                           y3="0.02253"
                           yFract="0.00266943"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74947038"
                           y3="8.43821"
                           yFract="0.99978791"
                           z3="4.21421"
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                           y3="6.34832"
                           yFract="0.75217062"
                           z3="8.6463"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.75168839"
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                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
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                     <bond atomRefs2="a40 a81" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <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="2.10857"
                           xFract="0.24983057"
                           y3="2.20202"
                           yFract="0.26090284"
                           z3="10.13826"
                           zFract="0.45626733"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33385"
                           xFract="0.75045616"
                           y3="2.07187"
                           yFract="0.24548223"
                           z3="6.35115"
                           zFract="0.28583033"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.18315"
                           xFract="0.49563389"
                           y3="0.01102"
                           yFract="0.00130569"
                           z3="6.33624"
                           zFract="0.28515932"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11363"
                           xFract="0.25043009"
                           y3="4.26031"
                           yFract="0.50477607"
                           z3="8.45161"
                           zFract="0.38036049"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11665"
                           xFract="0.25078791"
                           y3="2.08876"
                           yFract="0.24748341"
                           z3="6.28551"
                           zFract="0.28287624"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00462"
                           xFract="0.00054739"
                           y3="4.23651"
                           yFract="0.50195616"
                           z3="6.35176"
                           zFract="0.28585779"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20332"
                           xFract="0.4980237"
                           y3="4.22745"
                           yFract="0.5008827"
                           z3="6.32873"
                           zFract="0.28482133"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33269"
                           xFract="0.75031872"
                           y3="6.37597"
                           yFract="0.75544668"
                           z3="6.37552"
                           zFract="0.28692709"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20024"
                           xFract="0.49765877"
                           y3="6.33109"
                           yFract="0.75012915"
                           z3="4.23668"
                           zFract="0.19066967"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.02677"
                           xFract="0.0031718"
                           y3="2.10473"
                           yFract="0.24937559"
                           z3="4.21502"
                           zFract="0.18969487"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09914"
                           xFract="0.24871327"
                           y3="4.21715"
                           yFract="0.49966232"
                           z3="4.19479"
                           zFract="0.18878443"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.07954"
                           xFract="0.246391"
                           y3="6.38801"
                           yFract="0.75687322"
                           z3="6.36001"
                           zFract="0.28622907"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18991"
                           xFract="0.49643483"
                           y3="2.09762"
                           yFract="0.24853318"
                           z3="4.22913"
                           zFract="0.19032988"/>
                     <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="2.08626"
                           xFract="0.2471872"
                           y3="8.39599"
                           yFract="0.99478555"
                           z3="8.56251"
                           zFract="0.38535149"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36645"
                           xFract="0.75431872"
                           y3="-0.01395"
                           yFract="-0.00165284"
                           z3="8.56062"
                           zFract="0.38526643"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40836"
                           xFract="0.99625118"
                           y3="8.41929"
                           yFract="0.99754621"
                           z3="6.37395"
                           zFract="0.28685644"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09608"
                           xFract="0.24835071"
                           y3="0.02247"
                           yFract="0.00266232"
                           z3="4.22003"
                           zFract="0.18992034"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32317"
                           xFract="0.74919076"
                           y3="8.43906"
                           yFract="0.99988863"
                           z3="4.21519"
                           zFract="0.18970252"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02384"
                           xFract="0.00282464"
                           y3="6.35004"
                           yFract="0.75237441"
                           z3="8.64877"
                           zFract="0.38923357"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00781"
                           xFract="0.00092536"
                           y3="6.34243"
                           yFract="0.75147275"
                           z3="4.20896"
                           zFract="0.18942214"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32457"
                           xFract="0.74935664"
                           y3="4.2415"
                           yFract="0.50254739"
                           z3="4.22254"
                           zFract="0.1900333"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01083"
                           xFract="-0.00128318"
                           y3="2.10132"
                           yFract="0.24897156"
                           z3="8.44163"
                           zFract="0.37991134"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26503"
                           xFract="0.50533531"
                           y3="2.11164"
                           yFract="0.25019431"
                           z3="8.41991"
                           zFract="0.37893384"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.35052"
                           xFract="0.75243128"
                           y3="4.24807"
                           yFract="0.50332583"
                           z3="8.43033"
                           zFract="0.37940279"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23095"
                           xFract="0.50129739"
                           y3="6.33802"
                           yFract="0.75095024"
                           z3="8.45633"
                           zFract="0.38057291"/>
                     <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="0.0738"
                           xFract="0.00874408"
                           y3="2.17228"
                           yFract="0.25737915"
                           z3="6.33439"
                           zFract="0.28507606"/>
                     <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="2.25463"
                           xFract="0.26713626"
                           y3="0.11879"
                           yFract="0.01407464"
                           z3="6.32114"
                           zFract="0.28447975"/>
                     <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="0.09105"
                           xFract="0.01078791"
                           y3="0.03175"
                           yFract="0.00376185"
                           z3="4.34363"
                           zFract="0.1954829"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06351"
                           xFract="0.00752488"
                           y3="0.01117"
                           yFract="0.00132346"
                           z3="8.39455"
                           zFract="0.37779253"/>
                     <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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                           x3="2.11526"
                           xFract="0.25062322"
                           y3="2.21797"
                           yFract="0.26279265"
                           z3="4.15996"
                           zFract="0.18721692"/>
                     <atom elementType="O"
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                           x3="2.09807"
                           xFract="0.24858649"
                           y3="2.17425"
                           yFract="0.25761256"
                           z3="9.15754"
                           zFract="0.41213051"/>
                     <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="4.15334"
                           xFract="0.4921019"
                           y3="2.1717"
                           yFract="0.25731043"
                           z3="6.31652"
                           zFract="0.28427183"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.10811"
                           xFract="0.24977607"
                           y3="2.20343"
                           yFract="0.26106991"
                           z3="10.13647"
                           zFract="0.45618677"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3336"
                           xFract="0.75042654"
                           y3="2.07193"
                           yFract="0.24548934"
                           z3="6.35057"
                           zFract="0.28580423"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.18098"
                           xFract="0.49537678"
                           y3="0.01095"
                           yFract="0.00129739"
                           z3="6.33693"
                           zFract="0.28519037"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11385"
                           xFract="0.25045616"
                           y3="4.2597"
                           yFract="0.50470379"
                           z3="8.45301"
                           zFract="0.38042349"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11678"
                           xFract="0.25080332"
                           y3="2.08879"
                           yFract="0.24748697"
                           z3="6.28656"
                           zFract="0.28292349"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00483"
                           xFract="0.00057227"
                           y3="4.23639"
                           yFract="0.50194194"
                           z3="6.35289"
                           zFract="0.28590864"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20294"
                           xFract="0.49797867"
                           y3="4.22753"
                           yFract="0.50089218"
                           z3="6.32933"
                           zFract="0.28484833"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33239"
                           xFract="0.75028318"
                           y3="6.37564"
                           yFract="0.75540758"
                           z3="6.37431"
                           zFract="0.28687264"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2006"
                           xFract="0.49770142"
                           y3="6.33064"
                           yFract="0.75007583"
                           z3="4.2368"
                           zFract="0.19067507"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.02663"
                           xFract="0.00315521"
                           y3="2.10437"
                           yFract="0.24933294"
                           z3="4.21563"
                           zFract="0.18972232"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09932"
                           xFract="0.2487346"
                           y3="4.21716"
                           yFract="0.49966351"
                           z3="4.19513"
                           zFract="0.18879973"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.07981"
                           xFract="0.24642299"
                           y3="6.3880"
                           yFract="0.75687204"
                           z3="6.36049"
                           zFract="0.28625068"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18988"
                           xFract="0.49643128"
                           y3="2.09723"
                           yFract="0.24848697"
                           z3="4.22963"
                           zFract="0.19035239"/>
                     <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="2.08697"
                           xFract="0.24727133"
                           y3="8.39593"
                           yFract="0.99477844"
                           z3="8.56344"
                           zFract="0.38539334"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36661"
                           xFract="0.75433768"
                           y3="-0.0140"
                           yFract="-0.00165877"
                           z3="8.56029"
                           zFract="0.38525158"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40849"
                           xFract="0.99626659"
                           y3="8.41907"
                           yFract="0.99752014"
                           z3="6.37475"
                           zFract="0.28689244"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09573"
                           xFract="0.24830924"
                           y3="0.02236"
                           yFract="0.00264929"
                           z3="4.22093"
                           zFract="0.18996085"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32291"
                           xFract="0.74915995"
                           y3="8.43886"
                           yFract="0.99986493"
                           z3="4.21516"
                           zFract="0.18970117"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02375"
                           xFract="0.00281398"
                           y3="6.35042"
                           yFract="0.75241943"
                           z3="8.64935"
                           zFract="0.38925968"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0077"
                           xFract="0.00091232"
                           y3="6.3424"
                           yFract="0.75146919"
                           z3="4.20948"
                           zFract="0.18944554"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32446"
                           xFract="0.7493436"
                           y3="4.24098"
                           yFract="0.50248578"
                           z3="4.22279"
                           zFract="0.19004455"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01167"
                           xFract="-0.0013827"
                           y3="2.10125"
                           yFract="0.24896327"
                           z3="8.44238"
                           zFract="0.37994509"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26546"
                           xFract="0.50538626"
                           y3="2.11149"
                           yFract="0.25017654"
                           z3="8.42095"
                           zFract="0.37898065"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.35024"
                           xFract="0.7523981"
                           y3="4.24867"
                           yFract="0.50339692"
                           z3="8.43131"
                           zFract="0.37944689"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2309"
                           xFract="0.50129147"
                           y3="6.33777"
                           yFract="0.75092062"
                           z3="8.45674"
                           zFract="0.38059136"/>
                     <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="0.07378"
                           xFract="0.00874171"
                           y3="2.17229"
                           yFract="0.25738033"
                           z3="6.3352"
                           zFract="0.28511251"/>
                     <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="2.25555"
                           xFract="0.26724526"
                           y3="0.11914"
                           yFract="0.01411611"
                           z3="6.32256"
                           zFract="0.28454365"/>
                     <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="0.09063"
                           xFract="0.01073815"
                           y3="0.03179"
                           yFract="0.00376659"
                           z3="4.34425"
                           zFract="0.1955108"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06349"
                           xFract="0.00752251"
                           y3="0.01101"
                           yFract="0.0013045"
                           z3="8.3955"
                           zFract="0.37783528"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25058649"
                           y3="2.21771"
                           yFract="0.26276185"
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                           xFract="0.24849052"
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                           yFract="0.25776659"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49212204"
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                           yFract="0.25728081"
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                           zFract="0.28429973"/>
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                           xFract="0.7500"
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                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a69" 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.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.10766"
                           xFract="0.24972275"
                           y3="2.20494"
                           yFract="0.26124882"
                           z3="10.13799"
                           zFract="0.45625518"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3335"
                           xFract="0.75041469"
                           y3="2.07198"
                           yFract="0.24549526"
                           z3="6.35002"
                           zFract="0.28577948"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.17822"
                           xFract="0.49504976"
                           y3="0.01094"
                           yFract="0.00129621"
                           z3="6.33778"
                           zFract="0.28522862"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11424"
                           xFract="0.25050237"
                           y3="4.25899"
                           yFract="0.50461967"
                           z3="8.45422"
                           zFract="0.38047795"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11679"
                           xFract="0.2508045"
                           y3="2.08843"
                           yFract="0.24744431"
                           z3="6.28751"
                           zFract="0.28296625"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00509"
                           xFract="0.00060308"
                           y3="4.2366"
                           yFract="0.50196682"
                           z3="6.3540"
                           zFract="0.2859586"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20252"
                           xFract="0.49792891"
                           y3="4.22791"
                           yFract="0.5009372"
                           z3="6.32965"
                           zFract="0.28486274"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33222"
                           xFract="0.75026303"
                           y3="6.37524"
                           yFract="0.75536019"
                           z3="6.37309"
                           zFract="0.28681773"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20119"
                           xFract="0.49777133"
                           y3="6.3303"
                           yFract="0.75003555"
                           z3="4.23706"
                           zFract="0.19068677"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.02615"
                           xFract="0.00309834"
                           y3="2.10384"
                           yFract="0.24927014"
                           z3="4.21683"
                           zFract="0.18977633"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09954"
                           xFract="0.24876066"
                           y3="4.2174"
                           yFract="0.49969194"
                           z3="4.19572"
                           zFract="0.18882628"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08011"
                           xFract="0.24645853"
                           y3="6.38789"
                           yFract="0.756859"
                           z3="6.36121"
                           zFract="0.28628308"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1901"
                           xFract="0.49645735"
                           y3="2.09683"
                           yFract="0.24843957"
                           z3="4.2304"
                           zFract="0.19038704"/>
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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="2.08783"
                           xFract="0.24737322"
                           y3="8.39579"
                           yFract="0.99476185"
                           z3="8.56432"
                           zFract="0.38543294"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36668"
                           xFract="0.75434597"
                           y3="-0.01379"
                           yFract="-0.00163389"
                           z3="8.56014"
                           zFract="0.38524482"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40857"
                           xFract="0.99627607"
                           y3="8.41863"
                           yFract="0.99746801"
                           z3="6.37557"
                           zFract="0.28692934"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09523"
                           xFract="0.24825"
                           y3="0.0222"
                           yFract="0.00263033"
                           z3="4.22192"
                           zFract="0.1900054"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32276"
                           xFract="0.74914218"
                           y3="8.43854"
                           yFract="0.99982701"
                           z3="4.21503"
                           zFract="0.18969532"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02406"
                           xFract="0.00285071"
                           y3="6.35077"
                           yFract="0.7524609"
                           z3="8.64995"
                           zFract="0.38928668"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00725"
                           xFract="0.000859"
                           y3="6.34253"
                           yFract="0.7514846"
                           z3="4.20979"
                           zFract="0.1894595"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32429"
                           xFract="0.74932346"
                           y3="4.24041"
                           yFract="0.50241825"
                           z3="4.22322"
                           zFract="0.19006391"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01206"
                           xFract="-0.00142891"
                           y3="2.10122"
                           yFract="0.24895972"
                           z3="8.44297"
                           zFract="0.37997165"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26534"
                           xFract="0.50537204"
                           y3="2.11114"
                           yFract="0.25013507"
                           z3="8.42191"
                           zFract="0.37902385"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.34998"
                           xFract="0.7523673"
                           y3="4.24931"
                           yFract="0.50347275"
                           z3="8.43239"
                           zFract="0.3794955"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23067"
                           xFract="0.50126422"
                           y3="6.3375"
                           yFract="0.75088863"
                           z3="8.45702"
                           zFract="0.38060396"/>
                     <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="0.07378"
                           xFract="0.00874171"
                           y3="2.1724"
                           yFract="0.25739336"
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                     <bond atomRefs2="a16 a74" order="S"/>
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                     <bond atomRefs2="a22 a64" order="S"/>
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                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a24 a61" order="S"/>
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                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
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                     <bond atomRefs2="a33 a74" order="S"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
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                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
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                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.1072"
                           xFract="0.24966825"
                           y3="2.2065"
                           yFract="0.26143365"
                           z3="10.13956"
                           zFract="0.45632583"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33341"
                           xFract="0.75040403"
                           y3="2.07204"
                           yFract="0.24550237"
                           z3="6.34946"
                           zFract="0.28575428"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.17536"
                           xFract="0.4947109"
                           y3="0.01093"
                           yFract="0.00129502"
                           z3="6.33866"
                           zFract="0.28526823"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11464"
                           xFract="0.25054976"
                           y3="4.25825"
                           yFract="0.50453199"
                           z3="8.45546"
                           zFract="0.38053375"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11679"
                           xFract="0.2508045"
                           y3="2.08805"
                           yFract="0.24739929"
                           z3="6.28849"
                           zFract="0.28301035"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00535"
                           xFract="0.00063389"
                           y3="4.23681"
                           yFract="0.50199171"
                           z3="6.35514"
                           zFract="0.2860099"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20209"
                           xFract="0.49787796"
                           y3="4.2283"
                           yFract="0.50098341"
                           z3="6.32999"
                           zFract="0.28487804"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33205"
                           xFract="0.75024289"
                           y3="6.37483"
                           yFract="0.75531161"
                           z3="6.37183"
                           zFract="0.28676103"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20179"
                           xFract="0.49784242"
                           y3="6.32996"
                           yFract="0.74999526"
                           z3="4.23734"
                           zFract="0.19069937"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.02565"
                           xFract="0.0030391"
                           y3="2.10329"
                           yFract="0.24920498"
                           z3="4.21807"
                           zFract="0.18983213"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09978"
                           xFract="0.2487891"
                           y3="4.21766"
                           yFract="0.49972275"
                           z3="4.19633"
                           zFract="0.18885374"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08042"
                           xFract="0.24649526"
                           y3="6.38777"
                           yFract="0.75684479"
                           z3="6.36195"
                           zFract="0.28631638"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19032"
                           xFract="0.49648341"
                           y3="2.09642"
                           yFract="0.248391"
                           z3="4.2312"
                           zFract="0.19042304"/>
                     <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="2.08871"
                           xFract="0.24747749"
                           y3="8.39564"
                           yFract="0.99474408"
                           z3="8.56524"
                           zFract="0.38547435"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36675"
                           xFract="0.75435427"
                           y3="-0.01357"
                           yFract="-0.00160782"
                           z3="8.55999"
                           zFract="0.38523807"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40866"
                           xFract="0.99628673"
                           y3="8.41817"
                           yFract="0.99741351"
                           z3="6.37641"
                           zFract="0.28696715"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09471"
                           xFract="0.24818839"
                           y3="0.02203"
                           yFract="0.00261019"
                           z3="4.22294"
                           zFract="0.19005131"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32261"
                           xFract="0.74912441"
                           y3="8.43821"
                           yFract="0.99978791"
                           z3="4.2149"
                           zFract="0.18968947"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02437"
                           xFract="0.00288744"
                           y3="6.35114"
                           yFract="0.75250474"
                           z3="8.65056"
                           zFract="0.38931413"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00679"
                           xFract="0.0008045"
                           y3="6.34266"
                           yFract="0.7515"
                           z3="4.21011"
                           zFract="0.1894739"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32412"
                           xFract="0.74930332"
                           y3="4.23983"
                           yFract="0.50234953"
                           z3="4.22367"
                           zFract="0.19008416"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01245"
                           xFract="-0.00147512"
                           y3="2.10119"
                           yFract="0.24895616"
                           z3="8.44357"
                           zFract="0.37999865"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26522"
                           xFract="0.50535782"
                           y3="2.11078"
                           yFract="0.25009242"
                           z3="8.42289"
                           zFract="0.37906796"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.34972"
                           xFract="0.75233649"
                           y3="4.24996"
                           yFract="0.50354976"
                           z3="8.4335"
                           zFract="0.37954545"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.23042"
                           xFract="0.5012346"
                           y3="6.33721"
                           yFract="0.75085427"
                           z3="8.45731"
                           zFract="0.38061701"/>
                     <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="0.07378"
                           xFract="0.00874171"
                           y3="2.17252"
                           yFract="0.25740758"
                           z3="6.3370"
                           zFract="0.28519352"/>
                     <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="2.25818"
                           xFract="0.26755687"
                           y3="0.11949"
                           yFract="0.01415758"
                           z3="6.32569"
                           zFract="0.28468452"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.09008"
                           xFract="0.01067299"
                           y3="0.03208"
                           yFract="0.00380095"
                           z3="4.3453"
                           zFract="0.19555806"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00755213"
                           y3="0.01116"
                           yFract="0.00132227"
                           z3="8.3977"
                           zFract="0.37793429"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25050829"
                           y3="2.21648"
                           yFract="0.26261611"
                           z3="4.15853"
                           zFract="0.18715257"/>
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                           xFract="0.24822749"
                           y3="2.17834"
                           yFract="0.25809716"
                           z3="9.16037"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49215403"
                           y3="2.17155"
                           yFract="0.25729265"
                           z3="6.31873"
                           zFract="0.28437129"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7215782"
                           y3="0.01446"
                           yFract="0.00171327"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.48505332"
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                           yFract="0.99912441"
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                           xFract="0.49130569"
                           y3="0.04467"
                           yFract="0.00529265"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74865047"
                           y3="2.05818"
                           yFract="0.24386019"
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                           zFract="0.19020522"/>
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                           x3="6.35122"
                           xFract="0.75251422"
                           y3="2.09128"
                           yFract="0.24778199"
                           z3="8.46767"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           x3="8.4208"
                           xFract="0.99772512"
                           y3="6.25566"
                           yFract="0.74119194"
                           z3="6.28325"
                           zFract="0.28277453"/>
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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="2.11809"
                           xFract="0.25095853"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.39">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="4.23756"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.49973223"
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                           y3="4.2200"
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                           xFract="0.0000"
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                           y3="8.41763"
                           yFract="0.99734953"
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                           y3="0.0219"
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                           z3="4.22366"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.749109"
                           y3="8.43803"
                           yFract="0.99976659"
                           z3="4.2148"
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                           xFract="0.00295261"
                           y3="6.35142"
                           yFract="0.75253791"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.34277"
                           yFract="0.75151303"
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                     <bond atomRefs2="a7 a64" order="S"/>
                     <bond atomRefs2="a7 a52" order="S"/>
                     <bond atomRefs2="a8 a67" order="S"/>
                     <bond atomRefs2="a8 a68" order="S"/>
                     <bond atomRefs2="a8 a43" order="S"/>
                     <bond atomRefs2="a8 a65" order="S"/>
                     <bond atomRefs2="a9 a73" order="S"/>
                     <bond atomRefs2="a9 a53" order="S"/>
                     <bond atomRefs2="a9 a78" order="S"/>
                     <bond atomRefs2="a9 a75" order="S"/>
                     <bond atomRefs2="a9 a77" order="S"/>
                     <bond atomRefs2="a9 a65" order="S"/>
                     <bond atomRefs2="a10 a81" order="S"/>
                     <bond atomRefs2="a10 a63" order="S"/>
                     <bond atomRefs2="a10 a80" order="S"/>
                     <bond atomRefs2="a10 a73" order="S"/>
                     <bond atomRefs2="a11 a73" order="S"/>
                     <bond atomRefs2="a11 a80" order="S"/>
                     <bond atomRefs2="a11 a72" order="S"/>
                     <bond atomRefs2="a11 a77" order="S"/>
                     <bond atomRefs2="a11 a57" order="S"/>
                     <bond atomRefs2="a11 a70" order="S"/>
                     <bond atomRefs2="a12 a59" order="S"/>
                     <bond atomRefs2="a12 a54" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a56" order="S"/>
                     <bond atomRefs2="a13 a67" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a43" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a79" order="S"/>
                     <bond atomRefs2="a14 a74" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a76" order="S"/>
                     <bond atomRefs2="a14 a59" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a67" order="S"/>
                     <bond atomRefs2="a15 a64" order="S"/>
                     <bond atomRefs2="a15 a70" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a65" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a77" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a60" order="S"/>
                     <bond atomRefs2="a16 a59" order="S"/>
                     <bond atomRefs2="a16 a54" order="S"/>
                     <bond atomRefs2="a16 a52" order="S"/>
                     <bond atomRefs2="a16 a74" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a76" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a17 a77" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a64" order="S"/>
                     <bond atomRefs2="a18 a62" order="S"/>
                     <bond atomRefs2="a18 a66" order="S"/>
                     <bond atomRefs2="a18 a69" order="S"/>
                     <bond atomRefs2="a19 a72" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a19 a79" order="S"/>
                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a20 a65" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a50" 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 a71" order="S"/>
                     <bond atomRefs2="a24 a61" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">0.001 0.001 0.004 -0.004 0.004 0.015 0.001 0.006 0.001 0.004 0.000 0.000 -0.001 0.000 -0.001 0.002 0.002 0.001 0.001 0.002 0.001 -0.002 -0.004 0.001 0.002 0.003 -0.001 -0.002 -0.005 0.001 -0.005 0.002 -0.002 0.003 0.004 -0.002 0.005 -0.001 -0.002 0.003 -0.001 0.009 0.003 0.006 0.002 0.005 0.002 -0.004 0.008 0.009 0.002 0.005 0.002 0.001 0.013 0.002 0.006 -0.002 0.003 0.007 0.003 0.003 0.007 0.009 0.016 0.010 0.008 0.006 0.001 0.006 0.000 0.003 0.009 0.003 0.018 0.002 0.009 0.007 -0.001 0.011 0.002</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.002 0.003 0.003 0.013 0.011 0.000 0.006 0.000 0.004 -0.002 0.002 -0.001 0.001 0.002 0.003 0.004 0.003 0.002 0.003 0.002 -0.001 0.005 0.003 0.003 0.002 -0.003 0.002 -0.001 0.001 -0.004 0.005 0.003 0.004 0.005 -0.002 0.003 -0.000 -0.001 0.003 0.002 0.106 -0.010 0.098 0.068 0.088 0.051 -0.107 0.188 0.117 0.000 0.058 -0.013 0.022 0.206 0.037 0.134 -0.060 0.058 0.113 0.039 0.013 0.057 0.109 0.237 0.172 0.065 0.062 0.035 0.087 0.012 0.015 0.088 0.030 0.185 0.033 0.121 0.089 -0.029 0.134 0.011</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.470 1.370 -0.595 1.323 0.106 1.465 1.209 1.349 1.403 1.536 0.001 -0.000 0.000 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.183 -0.184 -0.211 -0.480 -0.212 0.460 0.180 0.549 -0.309 0.527 0.008 0.012 0.012 0.005 -0.003 -0.004 -0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.001 1.473 1.376 -0.596 1.340 0.133 1.466 1.221 1.350 1.410 1.534 0.003 -0.002 0.001 0.002 0.006 0.008 0.005 0.003 0.006 0.004 0.179 -0.182 -0.208 -0.476 -0.206 0.457 0.181 0.543 -0.307 0.518 0.015 0.013 0.019 0.014 -0.007 0.004 -0.001 -0.002 0.006 0.000 0.115 -0.007 0.104 0.070 0.094 0.053 -0.111 0.196 0.126 0.002 0.063 -0.012 0.023 0.219 0.039 0.140 -0.062 0.061 0.121 0.042 0.016 0.064 0.118 0.253 0.182 0.073 0.068 0.036 0.092 0.013 0.018 0.098 0.033 0.202 0.035 0.129 0.097 -0.030 0.145 0.013</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.250</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.808</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.176</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.233</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.93947510</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.93068913</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.93508212</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7432</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5272588E-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="2.1051"
                        xFract="0.24941943"
                        y3="2.21214"
                        yFract="0.2621019"
                        z3="10.14053"
                        zFract="0.45636949"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.33365"
                        xFract="0.75043246"
                        y3="2.07207"
                        yFract="0.24550592"
                        z3="6.34977"
                        zFract="0.28576823"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.17904"
                        xFract="0.49514692"
                        y3="0.01125"
                        yFract="0.00133294"
                        z3="6.3425"
                        zFract="0.28544104"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.11579"
                        xFract="0.25068602"
                        y3="4.25697"
                        yFract="0.50438033"
                        z3="8.45967"
                        zFract="0.38072322"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.11639"
                        xFract="0.25075711"
                        y3="2.08651"
                        yFract="0.24721682"
                        z3="6.29151"
                        zFract="0.28314626"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.00587"
                        xFract="0.0006955"
                        y3="4.23869"
                        yFract="0.50221445"
                        z3="6.35911"
                        zFract="0.28618857"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.20103"
                        xFract="0.49775237"
                        y3="4.22943"
                        yFract="0.5011173"
                        z3="6.33138"
                        zFract="0.28494059"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.33187"
                        xFract="0.75022156"
                        y3="6.37376"
                        yFract="0.75518483"
                        z3="6.36883"
                        zFract="0.28662601"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="4.20312"
                        xFract="0.4980"
                        y3="6.32961"
                        yFract="0.74995379"
                        z3="4.23825"
                        zFract="0.19074032"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="0.02343"
                        xFract="0.00277607"
                        y3="2.10165"
                        yFract="0.24901066"
                        z3="4.22357"
                        zFract="0.19007966"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.09981"
                        xFract="0.24879265"
                        y3="4.2180"
                        yFract="0.49976303"
                        z3="4.19894"
                        zFract="0.1889712"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        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="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="2.08067"
                        xFract="0.24652488"
                        y3="6.38639"
                        yFract="0.75668128"
                        z3="6.36555"
                        zFract="0.2864784"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="4.19112"
                        xFract="0.4965782"
                        y3="2.09485"
                        yFract="0.24820498"
                        z3="4.2344"
                        zFract="0.19056706"/>
                  <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="2.09117"
                        xFract="0.24776896"
                        y3="8.39495"
                        yFract="0.99466232"
                        z3="8.56957"
                        zFract="0.38566922"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.36663"
                        xFract="0.75434005"
                        y3="-0.01208"
                        yFract="-0.00143128"
                        z3="8.55978"
                        zFract="0.38522862"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.4084"
                        xFract="0.99625592"
                        y3="8.41602"
                        yFract="0.99715877"
                        z3="6.3798"
                        zFract="0.28711971"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.09273"
                        xFract="0.24795379"
                        y3="0.02149"
                        yFract="0.00254621"
                        z3="4.22582"
                        zFract="0.19018092"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.32209"
                        xFract="0.7490628"
                        y3="8.43748"
                        yFract="0.99970142"
                        z3="4.21452"
                        zFract="0.18967237"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.02657"
                        xFract="0.0031481"
                        y3="6.35226"
                        yFract="0.75263744"
                        z3="8.65306"
                        zFract="0.38942664"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="0.0047"
                        xFract="0.00055687"
                        y3="6.34309"
                        yFract="0.75155095"
                        z3="4.21052"
                        zFract="0.18949235"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.32365"
                        xFract="0.74924763"
                        y3="4.23758"
                        yFract="0.50208294"
                        z3="4.2258"
                        zFract="0.19018002"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="-0.01224"
                        xFract="-0.00145024"
                        y3="2.10173"
                        yFract="0.24902014"
                        z3="8.44558"
                        zFract="0.38008911"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="4.26401"
                        xFract="0.50521445"
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   </module>
</module>
