<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <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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                        y3="4.2200"
                        yFract="0.5000"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.18991"/>
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                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a8"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
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                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a10"
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                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        xFract="0.7500"
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                        zFract="0.18991"/>
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                        id="a13"
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                        xFract="0.5000"
                        y3="6.3300"
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                        y3="2.1100"
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                        zFract="0.09495"/>
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                        zFract="0.0000"/>
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                        y3="2.1100"
                        yFract="0.2500"
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                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.09495"/>
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
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                        y3="4.2200"
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                        y3="4.2200"
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                        zFract="0.09495"/>
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                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.5000"
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                  <bond atomRefs2="a39 a68" order="S"/>
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                  <bond atomRefs2="a40 a43" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:ispin">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a40 a43" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="-0.01275"
                           xFract="-0.00151066"
                           y3="4.21957"
                           yFract="0.49994905"
                           z3="9.42217"
                           zFract="0.42404005"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3184"
                           xFract="0.74862559"
                           y3="2.11459"
                           yFract="0.25054384"
                           z3="6.33134"
                           zFract="0.28493879"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32837"
                           xFract="0.74980687"
                           y3="4.21953"
                           yFract="0.49994431"
                           z3="4.2190"
                           zFract="0.18987399"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32719"
                           xFract="0.74966706"
                           y3="0.00073"
                           yFract="0.00008649"
                           z3="4.21992"
                           zFract="0.18991539"/>
                     <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="4.22612"
                           xFract="0.50072512"
                           y3="2.11046"
                           yFract="0.2500545"
                           z3="4.20926"
                           zFract="0.18943564"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32414"
                           xFract="0.74930569"
                           y3="6.32535"
                           yFract="0.74944905"
                           z3="6.33138"
                           zFract="0.28494059"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00494"
                           xFract="-0.00058531"
                           y3="6.32884"
                           yFract="0.74986256"
                           z3="4.20112"
                           zFract="0.18906931"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33315"
                           xFract="0.75037322"
                           y3="0.00024"
                           yFract="0.00002844"
                           z3="8.43368"
                           zFract="0.37955356"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1205"
                           xFract="0.25124408"
                           y3="-0.00428"
                           yFract="-0.00050711"
                           z3="4.20466"
                           zFract="0.18922862"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.24494"
                           xFract="0.50295498"
                           y3="6.31745"
                           yFract="0.74851303"
                           z3="8.41763"
                           zFract="0.37883123"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.01921"
                           xFract="-0.00227607"
                           y3="-0.00746"
                           yFract="-0.00088389"
                           z3="6.32095"
                           zFract="0.2844712"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10905"
                           xFract="0.24988744"
                           y3="0.00489"
                           yFract="0.00057938"
                           z3="8.42125"
                           zFract="0.37899415"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00638"
                           xFract="-0.00075592"
                           y3="2.12022"
                           yFract="0.2512109"
                           z3="4.20651"
                           zFract="0.18931188"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.26381"
                           xFract="0.74215758"
                           y3="4.22033"
                           yFract="0.5000391"
                           z3="8.45658"
                           zFract="0.38058416"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.23448"
                           xFract="0.50171564"
                           y3="4.21767"
                           yFract="0.49972393"
                           z3="6.32884"
                           zFract="0.28482628"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.23252"
                           xFract="0.50148341"
                           y3="0.00381"
                           yFract="0.00045142"
                           z3="6.32641"
                           zFract="0.28471692"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01792"
                           xFract="-0.00212322"
                           y3="4.22541"
                           yFract="0.500641"
                           z3="6.25108"
                           zFract="0.28132673"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22322"
                           xFract="0.50038152"
                           y3="6.32918"
                           yFract="0.74990284"
                           z3="4.21521"
                           zFract="0.18970342"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02337"
                           xFract="-0.00276896"
                           y3="6.40939"
                           yFract="0.7594064"
                           z3="8.4206"
                           zFract="0.3789649"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11154"
                           xFract="0.25018246"
                           y3="4.22213"
                           yFract="0.50025237"
                           z3="4.21341"
                           zFract="0.18962241"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11464"
                           xFract="0.25054976"
                           y3="6.32734"
                           yFract="0.74968483"
                           z3="6.31569"
                           zFract="0.28423447"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.24002"
                           xFract="0.50237204"
                           y3="2.12073"
                           yFract="0.25127133"
                           z3="8.44084"
                           zFract="0.37987579"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1999"
                           xFract="0.26065166"
                           y3="4.21734"
                           yFract="0.49968483"
                           z3="8.41931"
                           zFract="0.37890684"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02199"
                           xFract="-0.00260545"
                           y3="2.03076"
                           yFract="0.24061137"
                           z3="8.42042"
                           zFract="0.3789568"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12349"
                           xFract="0.25159834"
                           y3="2.11257"
                           yFract="0.2503045"
                           z3="6.32085"
                           zFract="0.2844667"/>
                     <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="-0.00689"
                           xFract="-0.00081635"
                           y3="2.10366"
                           yFract="0.24924882"
                           z3="6.32703"
                           zFract="0.28474482"/>
                     <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="2.08208"
                           xFract="0.24669194"
                           y3="0.00168"
                           yFract="0.00019905"
                           z3="6.33426"
                           zFract="0.28507021"/>
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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="0.01098"
                           xFract="0.00130095"
                           y3="0.0112"
                           yFract="0.00132701"
                           z3="4.22885"
                           zFract="0.19031728"/>
                     <atom elementType="O"
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                           x3="0.00802"
                           xFract="0.00095024"
                           y3="0.00003"
                           yFract="0.00000355"
                           z3="8.45154"
                           zFract="0.38035734"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24927607"
                           y3="2.09552"
                           yFract="0.24828436"
                           z3="4.20995"
                           zFract="0.1894667"/>
                     <atom elementType="O"
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                           x3="2.0843"
                           xFract="0.24695498"
                           y3="2.11215"
                           yFract="0.25025474"
                           z3="8.4785"
                           zFract="0.38157066"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.2314"
                           xFract="0.50135071"
                           y3="2.10835"
                           yFract="0.2498045"
                           z3="6.31779"
                           zFract="0.28432898"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a23 a46" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
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                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
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                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.01689"
                           xFract="-0.00200118"
                           y3="4.21947"
                           yFract="0.4999372"
                           z3="9.48161"
                           zFract="0.42671512"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31666"
                           xFract="0.74841943"
                           y3="2.11594"
                           yFract="0.25070379"
                           z3="6.33174"
                           zFract="0.2849568"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32757"
                           xFract="0.74971209"
                           y3="4.21936"
                           yFract="0.49992417"
                           z3="4.2176"
                           zFract="0.18981098"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32726"
                           xFract="0.74967536"
                           y3="0.00106"
                           yFract="0.00012559"
                           z3="4.21978"
                           zFract="0.18990909"/>
                     <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="4.22742"
                           xFract="0.50087915"
                           y3="2.11057"
                           yFract="0.25006754"
                           z3="4.20628"
                           zFract="0.18930153"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32339"
                           xFract="0.74921682"
                           y3="6.32402"
                           yFract="0.74929147"
                           z3="6.33198"
                           zFract="0.2849676"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00624"
                           xFract="-0.00073934"
                           y3="6.32978"
                           yFract="0.74997393"
                           z3="4.19704"
                           zFract="0.18888569"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3324"
                           xFract="0.75028436"
                           y3="0.0002"
                           yFract="0.0000237"
                           z3="8.43282"
                           zFract="0.37951485"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12238"
                           xFract="0.25146682"
                           y3="-0.00485"
                           yFract="-0.00057464"
                           z3="4.20177"
                           zFract="0.18909856"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.24996"
                           xFract="0.50354976"
                           y3="6.31626"
                           yFract="0.74837204"
                           z3="8.41332"
                           zFract="0.37863726"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.02309"
                           xFract="-0.00273578"
                           y3="-0.0089"
                           yFract="-0.0010545"
                           z3="6.31738"
                           zFract="0.28431053"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11021"
                           xFract="0.25002488"
                           y3="0.00568"
                           yFract="0.00067299"
                           z3="8.41742"
                           zFract="0.37882178"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00769"
                           xFract="-0.00091114"
                           y3="2.12167"
                           yFract="0.2513827"
                           z3="4.20383"
                           zFract="0.18919127"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.25132"
                           xFract="0.74067773"
                           y3="4.22041"
                           yFract="0.50004858"
                           z3="8.4599"
                           zFract="0.38073357"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.23807"
                           xFract="0.502141"
                           y3="4.2170"
                           yFract="0.49964455"
                           z3="6.3280"
                           zFract="0.28478848"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.23506"
                           xFract="0.50178436"
                           y3="0.00475"
                           yFract="0.0005628"
                           z3="6.32684"
                           zFract="0.28473627"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.02176"
                           xFract="-0.0025782"
                           y3="4.2266"
                           yFract="0.50078199"
                           z3="6.23874"
                           zFract="0.28077138"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22423"
                           xFract="0.50050118"
                           y3="6.32884"
                           yFract="0.74986256"
                           z3="4.21413"
                           zFract="0.18965482"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02738"
                           xFract="-0.00324408"
                           y3="6.42323"
                           yFract="0.76104621"
                           z3="8.41674"
                           zFract="0.37879118"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11255"
                           xFract="0.25030213"
                           y3="4.22235"
                           yFract="0.50027844"
                           z3="4.21207"
                           zFract="0.18956211"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11497"
                           xFract="0.25058886"
                           y3="6.3268"
                           yFract="0.74962085"
                           z3="6.31446"
                           zFract="0.28417912"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2441"
                           xFract="0.50285545"
                           y3="2.12124"
                           yFract="0.25133175"
                           z3="8.44158"
                           zFract="0.37990909"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.21466"
                           xFract="0.26240047"
                           y3="4.21703"
                           yFract="0.4996481"
                           z3="8.41544"
                           zFract="0.37873267"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02603"
                           xFract="-0.00308412"
                           y3="2.01692"
                           yFract="0.23897156"
                           z3="8.41573"
                           zFract="0.37874572"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12574"
                           xFract="0.25186493"
                           y3="2.11307"
                           yFract="0.25036374"
                           z3="6.31989"
                           zFract="0.28442349"/>
                     <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="-0.00876"
                           xFract="-0.00103791"
                           y3="2.10215"
                           yFract="0.24906991"
                           z3="6.32561"
                           zFract="0.28468092"/>
                     <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="2.07649"
                           xFract="0.24602962"
                           y3="0.00208"
                           yFract="0.00024645"
                           z3="6.33508"
                           zFract="0.28510711"/>
                     <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="0.01306"
                           xFract="0.00154739"
                           y3="0.01343"
                           yFract="0.00159123"
                           z3="4.22988"
                           zFract="0.19036364"/>
                     <atom elementType="O"
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                           x3="0.00915"
                           xFract="0.00108412"
                           y3="0.00001"
                           yFract="0.00000118"
                           z3="8.45438"
                           zFract="0.38048515"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24914218"
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                           yFract="0.24798341"
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                           yFract="0.25027251"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50164929"
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                           yFract="0.24978436"
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                           zFract="0.28422952"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.0000"
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                           xFract="0.49999763"
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                           yFract="0.001641"
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                           xFract="0.49879502"
                           y3="-0.01109"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75002488"
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                           xFract="0.75294076"
                           y3="2.10157"
                           yFract="0.24900118"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00142536"
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                           yFract="0.75051303"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.06481"
                           xFract="0.24464573"
                           y3="4.2182"
                           yFract="0.49978673"
                           z3="6.34505"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a53" 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.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.02411"
                           xFract="-0.00285664"
                           y3="4.21925"
                           yFract="0.49991114"
                           z3="9.52819"
                           zFract="0.42881143"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3138"
                           xFract="0.74808057"
                           y3="2.11934"
                           yFract="0.25110664"
                           z3="6.33272"
                           zFract="0.2850009"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32549"
                           xFract="0.74946564"
                           y3="4.21896"
                           yFract="0.49987678"
                           z3="4.21319"
                           zFract="0.18961251"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32789"
                           xFract="0.74975"
                           y3="0.00196"
                           yFract="0.00023223"
                           z3="4.21931"
                           zFract="0.18988794"/>
                     <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="4.23024"
                           xFract="0.50121327"
                           y3="2.11079"
                           yFract="0.2500936"
                           z3="4.19922"
                           zFract="0.1889838"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32251"
                           xFract="0.74911256"
                           y3="6.32058"
                           yFract="0.74888389"
                           z3="6.33358"
                           zFract="0.2850396"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00923"
                           xFract="-0.0010936"
                           y3="6.33278"
                           yFract="0.75032938"
                           z3="4.18829"
                           zFract="0.1884919"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32961"
                           xFract="0.74995379"
                           y3="-0.00001"
                           yFract="-0.00000118"
                           z3="8.43121"
                           zFract="0.37944239"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12617"
                           xFract="0.25191588"
                           y3="-0.00581"
                           yFract="-0.00068839"
                           z3="4.19579"
                           zFract="0.18882943"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.26063"
                           xFract="0.50481398"
                           y3="6.31494"
                           yFract="0.74821564"
                           z3="8.40465"
                           zFract="0.37824707"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03099"
                           xFract="-0.0036718"
                           y3="-0.01186"
                           yFract="-0.00140521"
                           z3="6.3081"
                           zFract="0.28389289"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11367"
                           xFract="0.25043483"
                           y3="0.00729"
                           yFract="0.00086374"
                           z3="8.40937"
                           zFract="0.3784595"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.01044"
                           xFract="-0.00123697"
                           y3="2.12422"
                           yFract="0.25168483"
                           z3="4.19826"
                           zFract="0.18894059"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.22451"
                           xFract="0.73750118"
                           y3="4.22057"
                           yFract="0.50006754"
                           z3="8.46834"
                           zFract="0.38111341"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.24657"
                           xFract="0.5031481"
                           y3="4.21532"
                           yFract="0.4994455"
                           z3="6.3257"
                           zFract="0.28468497"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24073"
                           xFract="0.50245616"
                           y3="0.0069"
                           yFract="0.00081754"
                           z3="6.3287"
                           zFract="0.28481998"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.02923"
                           xFract="-0.00346327"
                           y3="4.22935"
                           yFract="0.50110782"
                           z3="6.21278"
                           zFract="0.27960306"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22669"
                           xFract="0.50079265"
                           y3="6.32803"
                           yFract="0.74976659"
                           z3="4.21178"
                           zFract="0.18954905"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.03491"
                           xFract="-0.00413626"
                           y3="6.45136"
                           yFract="0.76437915"
                           z3="8.40916"
                           zFract="0.37845005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11523"
                           xFract="0.25061967"
                           y3="4.22269"
                           yFract="0.50031872"
                           z3="4.20956"
                           zFract="0.18944914"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11487"
                           xFract="0.25057701"
                           y3="6.32544"
                           yFract="0.74945972"
                           z3="6.31331"
                           zFract="0.28412736"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.25292"
                           xFract="0.50390047"
                           y3="2.12094"
                           yFract="0.25129621"
                           z3="8.44386"
                           zFract="0.3800117"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.24213"
                           xFract="0.26565521"
                           y3="4.21644"
                           yFract="0.4995782"
                           z3="8.40771"
                           zFract="0.37838479"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.03371"
                           xFract="-0.00399408"
                           y3="1.98878"
                           yFract="0.23563744"
                           z3="8.40543"
                           zFract="0.37828218"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12986"
                           xFract="0.25235308"
                           y3="2.1144"
                           yFract="0.25052133"
                           z3="6.31865"
                           zFract="0.28436769"/>
                     <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="-0.01347"
                           xFract="-0.00159597"
                           y3="2.09793"
                           yFract="0.24856991"
                           z3="6.32097"
                           zFract="0.2844721"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.06434"
                           xFract="0.24459005"
                           y3="0.0031"
                           yFract="0.0003673"
                           z3="6.33656"
                           zFract="0.28517372"/>
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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="0.01745"
                           xFract="0.00206754"
                           y3="0.0182"
                           yFract="0.0021564"
                           z3="4.23084"
                           zFract="0.19040684"/>
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                           id="a48"
                           x3="0.01102"
                           xFract="0.00130569"
                           y3="-0.00008"
                           yFract="-0.00000948"
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                           zFract="0.38077588"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.8">
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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="-0.00356517"
                           y3="4.21906"
                           yFract="0.49988863"
                           z3="9.56032"
                           zFract="0.43025743"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74827844"
                           y3="2.1242"
                           yFract="0.25168246"
                           z3="6.33386"
                           zFract="0.28505221"/>
                     <atom elementType="Ni"
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                           x3="6.32182"
                           xFract="0.74903081"
                           y3="4.21836"
                           yFract="0.49980569"
                           z3="4.2032"
                           zFract="0.18916292"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75015284"
                           y3="0.00358"
                           yFract="0.00042417"
                           z3="4.21812"
                           zFract="0.18983438"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23258"
                           xFract="0.50149052"
                           y3="2.11094"
                           yFract="0.25011137"
                           z3="4.19011"
                           zFract="0.18857381"/>
                     <atom elementType="Ni"
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                           x3="6.32476"
                           xFract="0.74937915"
                           y3="6.31562"
                           yFract="0.74829621"
                           z3="6.33613"
                           zFract="0.28515437"/>
                     <atom elementType="Ni"
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                           x3="-0.01272"
                           xFract="-0.00150711"
                           y3="6.34061"
                           yFract="0.75125711"
                           z3="4.18099"
                           zFract="0.18816337"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32091"
                           xFract="0.74892299"
                           y3="-0.0007"
                           yFract="-0.00008294"
                           z3="8.43154"
                           zFract="0.37945725"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12769"
                           xFract="0.25209597"
                           y3="-0.00507"
                           yFract="-0.00060071"
                           z3="4.19239"
                           zFract="0.18867642"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.26813"
                           xFract="0.50570261"
                           y3="6.32067"
                           yFract="0.74889455"
                           z3="8.39999"
                           zFract="0.37803735"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03581"
                           xFract="-0.00424289"
                           y3="-0.01354"
                           yFract="-0.00160427"
                           z3="6.29237"
                           zFract="0.28318497"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a19"
                           x3="2.12233"
                           xFract="0.2514609"
                           y3="0.0077"
                           yFract="0.00091232"
                           z3="8.4035"
                           zFract="0.37819532"/>
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                           id="a20"
                           x3="-0.01237"
                           xFract="-0.00146564"
                           y3="2.12306"
                           yFract="0.25154739"
                           z3="4.19463"
                           zFract="0.18877723"/>
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                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.20742"
                           xFract="0.7354763"
                           y3="4.22067"
                           yFract="0.50007938"
                           z3="8.47715"
                           zFract="0.3815099"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="4.25654"
                           xFract="0.50432938"
                           y3="4.2130"
                           yFract="0.49917062"
                           z3="6.3209"
                           zFract="0.28446895"/>
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                           id="a32"
                           x3="4.24537"
                           xFract="0.50300592"
                           y3="0.00926"
                           yFract="0.00109716"
                           z3="6.33528"
                           zFract="0.28511611"/>
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                           xFract="-0.00397986"
                           y3="4.23209"
                           yFract="0.50143246"
                           z3="6.20519"
                           zFract="0.27926148"/>
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                           xFract="0.50120616"
                           y3="6.32675"
                           yFract="0.74961493"
                           z3="4.20951"
                           zFract="0.18944689"/>
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                           xFract="-0.00425592"
                           y3="6.4620"
                           yFract="0.76563981"
                           z3="8.40514"
                           zFract="0.37826913"/>
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                           xFract="0.25123104"
                           y3="4.22203"
                           yFract="0.50024052"
                           z3="4.2084"
                           zFract="0.18939694"/>
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                           xFract="0.25014692"
                           y3="6.32397"
                           yFract="0.74928555"
                           z3="6.3204"
                           zFract="0.28444644"/>
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                           xFract="0.50469194"
                           y3="2.11276"
                           yFract="0.25032701"
                           z3="8.44852"
                           zFract="0.38022142"/>
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                           xFract="0.26574289"
                           y3="4.21681"
                           yFract="0.49962204"
                           z3="8.40405"
                           zFract="0.37822007"/>
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                           xFract="-0.00425474"
                           y3="1.97801"
                           yFract="0.23436137"
                           z3="8.39499"
                           zFract="0.37781233"/>
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                     <bond atomRefs2="a40 a43" 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.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="-0.03519"
                           xFract="-0.00416943"
                           y3="4.2189"
                           yFract="0.49986967"
                           z3="9.58771"
                           zFract="0.4314901"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.31689"
                           xFract="0.74844668"
                           y3="2.12834"
                           yFract="0.25217299"
                           z3="6.33482"
                           zFract="0.28509541"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31868"
                           xFract="0.74865877"
                           y3="4.21785"
                           yFract="0.49974526"
                           z3="4.19468"
                           zFract="0.18877948"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33419"
                           xFract="0.75049645"
                           y3="0.00496"
                           yFract="0.00058768"
                           z3="4.21711"
                           zFract="0.18978893"/>
                     <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="4.23457"
                           xFract="0.5017263"
                           y3="2.11106"
                           yFract="0.25012559"
                           z3="4.18235"
                           zFract="0.18822457"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32667"
                           xFract="0.74960545"
                           y3="6.3114"
                           yFract="0.74779621"
                           z3="6.33831"
                           zFract="0.28525248"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01569"
                           xFract="-0.001859"
                           y3="6.34729"
                           yFract="0.75204858"
                           z3="4.17478"
                           zFract="0.18788389"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.31349"
                           xFract="0.74804384"
                           y3="-0.00129"
                           yFract="-0.00015284"
                           z3="8.43182"
                           zFract="0.37946985"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12897"
                           xFract="0.25224763"
                           y3="-0.00444"
                           yFract="-0.00052607"
                           z3="4.1895"
                           zFract="0.18854635"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.27453"
                           xFract="0.5064609"
                           y3="6.32555"
                           yFract="0.74947275"
                           z3="8.39602"
                           zFract="0.37785869"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03991"
                           xFract="-0.00472867"
                           y3="-0.01497"
                           yFract="-0.0017737"
                           z3="6.27896"
                           zFract="0.28258146"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12971"
                           xFract="0.25233531"
                           y3="0.00804"
                           yFract="0.00095261"
                           z3="8.3985"
                           zFract="0.3779703"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.01401"
                           xFract="-0.00165995"
                           y3="2.12207"
                           yFract="0.25143009"
                           z3="4.19154"
                           zFract="0.18863816"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.19286"
                           xFract="0.73375118"
                           y3="4.22076"
                           yFract="0.50009005"
                           z3="8.48466"
                           zFract="0.38184788"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.26504"
                           xFract="0.50533649"
                           y3="4.21101"
                           yFract="0.49893483"
                           z3="6.3168"
                           zFract="0.28428443"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24933"
                           xFract="0.50347512"
                           y3="0.01128"
                           yFract="0.00133649"
                           z3="6.34089"
                           zFract="0.28536859"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.0373"
                           xFract="-0.00441943"
                           y3="4.23443"
                           yFract="0.50170972"
                           z3="6.19871"
                           zFract="0.27896985"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23316"
                           xFract="0.50155924"
                           y3="6.32566"
                           yFract="0.74948578"
                           z3="4.20758"
                           zFract="0.18936004"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.03677"
                           xFract="-0.00435664"
                           y3="6.47108"
                           yFract="0.76671564"
                           z3="8.40171"
                           zFract="0.37811476"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12479"
                           xFract="0.25175237"
                           y3="4.22147"
                           yFract="0.50017417"
                           z3="4.20742"
                           zFract="0.18935284"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10815"
                           xFract="0.24978081"
                           y3="6.32272"
                           yFract="0.74913744"
                           z3="6.32644"
                           zFract="0.28471827"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2653"
                           xFract="0.5053673"
                           y3="2.10579"
                           yFract="0.24950118"
                           z3="8.45249"
                           zFract="0.38040009"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.2435"
                           xFract="0.26581754"
                           y3="4.21713"
                           yFract="0.49965995"
                           z3="8.40093"
                           zFract="0.37807966"/>
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                           id="a40"
                           x3="-0.03779"
                           xFract="-0.00447749"
                           y3="1.96883"
                           yFract="0.2332737"
                           z3="8.38611"
                           zFract="0.37741269"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12999"
                           xFract="0.25236848"
                           y3="2.11712"
                           yFract="0.2508436"
                           z3="6.32476"
                           zFract="0.28464266"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00299526"
                           y3="2.08683"
                           yFract="0.24725474"
                           z3="6.3032"
                           zFract="0.28367237"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.04754"
                           xFract="0.24259953"
                           y3="0.0055"
                           yFract="0.00065166"
                           z3="6.33675"
                           zFract="0.28518227"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.02234"
                           xFract="0.00264692"
                           y3="0.02442"
                           yFract="0.00289336"
                           z3="4.22254"
                           zFract="0.1900333"/>
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                           xFract="0.0010154"
                           y3="-0.00055"
                           yFract="-0.00006517"
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                           zFract="0.38134113"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24863981"
                           y3="2.08355"
                           yFract="0.24686611"
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                           zFract="0.18828353"/>
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                           xFract="0.24456635"
                           y3="2.1073"
                           yFract="0.24968009"
                           z3="8.54214"
                           zFract="0.38443474"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50339455"
                           y3="2.10947"
                           yFract="0.2499372"
                           z3="6.30556"
                           zFract="0.28377858"/>
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                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a46" order="S"/>
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                     <bond atomRefs2="a24 a79" order="S"/>
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                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.04187"
                           xFract="-0.0049609"
                           y3="4.21845"
                           yFract="0.49981635"
                           z3="9.64556"
                           zFract="0.43409361"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31968"
                           xFract="0.74877725"
                           y3="2.13232"
                           yFract="0.25264455"
                           z3="6.3352"
                           zFract="0.28511251"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31801"
                           xFract="0.74857938"
                           y3="4.21774"
                           yFract="0.49973223"
                           z3="4.18228"
                           zFract="0.18822142"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33632"
                           xFract="0.75074882"
                           y3="0.00659"
                           yFract="0.00078081"
                           z3="4.21553"
                           zFract="0.18971782"/>
                     <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="4.23559"
                           xFract="0.50184716"
                           y3="2.10956"
                           yFract="0.24994787"
                           z3="4.17645"
                           zFract="0.18795905"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32935"
                           xFract="0.74992299"
                           y3="6.30735"
                           yFract="0.74731635"
                           z3="6.34079"
                           zFract="0.28536409"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01637"
                           xFract="-0.00193957"
                           y3="6.35295"
                           yFract="0.75271919"
                           z3="4.1702"
                           zFract="0.18767777"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.30782"
                           xFract="0.74737204"
                           y3="-0.00222"
                           yFract="-0.00026303"
                           z3="8.43403"
                           zFract="0.37956931"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13036"
                           xFract="0.25241232"
                           y3="-0.00329"
                           yFract="-0.00038981"
                           z3="4.18894"
                           zFract="0.18852115"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.27709"
                           xFract="0.50676422"
                           y3="6.33104"
                           yFract="0.75012322"
                           z3="8.39764"
                           zFract="0.37793159"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04097"
                           xFract="-0.00485427"
                           y3="-0.0153"
                           yFract="-0.0018128"
                           z3="6.26701"
                           zFract="0.28204365"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1357"
                           xFract="0.25304502"
                           y3="0.00806"
                           yFract="0.00095498"
                           z3="8.39797"
                           zFract="0.37794644"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.01444"
                           xFract="-0.0017109"
                           y3="2.12065"
                           yFract="0.25126185"
                           z3="4.18868"
                           zFract="0.18850945"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.19205"
                           xFract="0.73365521"
                           y3="4.22089"
                           yFract="0.50010545"
                           z3="8.49298"
                           zFract="0.38222232"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.27323"
                           xFract="0.50630687"
                           y3="4.20878"
                           yFract="0.49867062"
                           z3="6.3152"
                           zFract="0.28421242"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.25299"
                           xFract="0.50390877"
                           y3="0.01306"
                           yFract="0.00154739"
                           z3="6.34576"
                           zFract="0.28558776"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03802"
                           xFract="-0.00450474"
                           y3="4.23686"
                           yFract="0.50199763"
                           z3="6.19756"
                           zFract="0.27891809"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23563"
                           xFract="0.5018519"
                           y3="6.32595"
                           yFract="0.74952014"
                           z3="4.20682"
                           zFract="0.18932583"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.03453"
                           xFract="-0.00409123"
                           y3="6.4672"
                           yFract="0.76625592"
                           z3="8.4029"
                           zFract="0.37816832"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12886"
                           xFract="0.2522346"
                           y3="4.22105"
                           yFract="0.50012441"
                           z3="4.20685"
                           zFract="0.18932718"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10433"
                           xFract="0.2493282"
                           y3="6.32198"
                           yFract="0.74904976"
                           z3="6.33523"
                           zFract="0.28511386"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26732"
                           xFract="0.50560664"
                           y3="2.09846"
                           yFract="0.2486327"
                           z3="8.45846"
                           zFract="0.38066877"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.23603"
                           xFract="0.26493246"
                           y3="4.21749"
                           yFract="0.49970261"
                           z3="8.40251"
                           zFract="0.37815077"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.03642"
                           xFract="-0.00431517"
                           y3="1.97258"
                           yFract="0.23371801"
                           z3="8.38011"
                           zFract="0.37714266"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12849"
                           xFract="0.25219076"
                           y3="2.11796"
                           yFract="0.25094313"
                           z3="6.32915"
                           zFract="0.28484023"/>
                     <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="-0.02932"
                           xFract="-0.00347393"
                           y3="2.08273"
                           yFract="0.24676896"
                           z3="6.29437"
                           zFract="0.28327498"/>
                     <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="2.04471"
                           xFract="0.24226422"
                           y3="0.00704"
                           yFract="0.00083412"
                           z3="6.33644"
                           zFract="0.28516832"/>
                     <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="0.02358"
                           xFract="0.00279384"
                           y3="0.02609"
                           yFract="0.00309123"
                           z3="4.21453"
                           zFract="0.18967282"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00486"
                           xFract="0.00057583"
                           y3="-0.0009"
                           yFract="-0.00010664"
                           z3="8.47701"
                           zFract="0.3815036"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24869668"
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                           yFract="0.24694431"
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                           zFract="0.18802385"/>
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                           xFract="0.24489455"
                           y3="2.10557"
                           yFract="0.24947512"
                           z3="8.5531"
                           zFract="0.38492799"/>
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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="0.5035391"
                           y3="2.11164"
                           yFract="0.25019431"
                           z3="6.30552"
                           zFract="0.28377678"/>
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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="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50021209"
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                           yFract="-0.00149645"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7497346"
                           y3="2.08443"
                           yFract="0.24697038"
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                           zFract="0.18934473"/>
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                           xFract="0.75246445"
                           y3="2.08571"
                           yFract="0.24712204"
                           z3="8.46378"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.0044064"
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                           yFract="0.75266825"
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                           zFract="0.28484293"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="1.98479"
                           xFract="0.23516469"
                           y3="4.21324"
                           yFract="0.49919905"
                           z3="6.33724"
                           zFract="0.28520432"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a53" 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="-0.04839"
                           xFract="-0.00573341"
                           y3="4.21719"
                           yFract="0.49966706"
                           z3="9.70492"
                           zFract="0.43676508"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32491"
                           xFract="0.74939692"
                           y3="2.13811"
                           yFract="0.25333057"
                           z3="6.33423"
                           zFract="0.28506886"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32246"
                           xFract="0.74910664"
                           y3="4.21844"
                           yFract="0.49981517"
                           z3="4.15544"
                           zFract="0.1870135"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33727"
                           xFract="0.75086137"
                           y3="0.0094"
                           yFract="0.00111374"
                           z3="4.21146"
                           zFract="0.18953465"/>
                     <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="4.23577"
                           xFract="0.50186848"
                           y3="2.10391"
                           yFract="0.24927844"
                           z3="4.17154"
                           zFract="0.18773807"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33382"
                           xFract="0.75045261"
                           y3="6.30163"
                           yFract="0.74663863"
                           z3="6.34494"
                           zFract="0.28555086"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0125"
                           xFract="-0.00148104"
                           y3="6.35857"
                           yFract="0.75338507"
                           z3="4.1656"
                           zFract="0.18747075"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3056"
                           xFract="0.747109"
                           y3="-0.00437"
                           yFract="-0.00051777"
                           z3="8.44106"
                           zFract="0.37988569"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13395"
                           xFract="0.25283768"
                           y3="-0.00109"
                           yFract="-0.00012915"
                           z3="4.19185"
                           zFract="0.18865212"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.27462"
                           xFract="0.50647156"
                           y3="6.33793"
                           yFract="0.75093957"
                           z3="8.41025"
                           zFract="0.3784991"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03839"
                           xFract="-0.00454858"
                           y3="-0.01406"
                           yFract="-0.00166588"
                           z3="6.25223"
                           zFract="0.28137849"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1403"
                           xFract="0.25359005"
                           y3="0.0081"
                           yFract="0.00095972"
                           z3="8.40552"
                           zFract="0.37828623"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.01269"
                           xFract="-0.00150355"
                           y3="2.11888"
                           yFract="0.25105213"
                           z3="4.18309"
                           zFract="0.18825788"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.2153"
                           xFract="0.73640995"
                           y3="4.22114"
                           yFract="0.50013507"
                           z3="8.50934"
                           zFract="0.3829586"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.28629"
                           xFract="0.50785427"
                           y3="4.20476"
                           yFract="0.49819431"
                           z3="6.3191"
                           zFract="0.28438794"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.25926"
                           xFract="0.50465166"
                           y3="0.01552"
                           yFract="0.00183886"
                           z3="6.35088"
                           zFract="0.28581818"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03508"
                           xFract="-0.0041564"
                           y3="4.24124"
                           yFract="0.50251659"
                           z3="6.19825"
                           zFract="0.27894914"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23832"
                           xFract="0.50217062"
                           y3="6.32949"
                           yFract="0.74993957"
                           z3="4.20829"
                           zFract="0.18939199"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02688"
                           xFract="-0.00318483"
                           y3="6.44168"
                           yFract="0.76323223"
                           z3="8.41257"
                           zFract="0.37860351"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13453"
                           xFract="0.2529064"
                           y3="4.2211"
                           yFract="0.50013033"
                           z3="4.20653"
                           zFract="0.18931278"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0980"
                           xFract="0.2485782"
                           y3="6.32178"
                           yFract="0.74902607"
                           z3="6.3529"
                           zFract="0.28590909"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26375"
                           xFract="0.50518365"
                           y3="2.08923"
                           yFract="0.2475391"
                           z3="8.47243"
                           zFract="0.38129748"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.21698"
                           xFract="0.26267536"
                           y3="4.21768"
                           yFract="0.49972512"
                           z3="8.41366"
                           zFract="0.37865257"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02963"
                           xFract="-0.00351066"
                           y3="1.99791"
                           yFract="0.23671919"
                           z3="8.37502"
                           zFract="0.37691359"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1246"
                           xFract="0.25172986"
                           y3="2.11862"
                           yFract="0.25102133"
                           z3="6.33822"
                           zFract="0.28524842"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.03239"
                           xFract="-0.00383768"
                           y3="2.07786"
                           yFract="0.24619194"
                           z3="6.27991"
                           zFract="0.28262421"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.04925"
                           xFract="0.24280213"
                           y3="0.01061"
                           yFract="0.00125711"
                           z3="6.3364"
                           zFract="0.28516652"/>
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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="0.02478"
                           xFract="0.00293602"
                           y3="0.0272"
                           yFract="0.00322275"
                           z3="4.19449"
                           zFract="0.18877093"/>
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                           xFract="-0.00067299"
                           y3="-0.00164"
                           yFract="-0.00019431"
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                           zFract="0.38155581"/>
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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>
               <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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                           xFract="-0.00681043"
                           y3="4.21543"
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                           z3="9.78771"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.14619"
                           yFract="0.25428791"
                           z3="6.33288"
                           zFract="0.2850081"/>
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                           x3="6.32867"
                           xFract="0.74984242"
                           y3="4.21942"
                           yFract="0.49993128"
                           z3="4.1180"
                           zFract="0.18532853"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75101659"
                           y3="0.01332"
                           yFract="0.0015782"
                           z3="4.20578"
                           zFract="0.18927903"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23601"
                           xFract="0.50189692"
                           y3="2.09603"
                           yFract="0.24834479"
                           z3="4.16468"
                           zFract="0.18742934"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34006"
                           xFract="0.75119194"
                           y3="6.29366"
                           yFract="0.74569431"
                           z3="6.35074"
                           zFract="0.28581188"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0071"
                           xFract="-0.00084123"
                           y3="6.36643"
                           yFract="0.75431635"
                           z3="4.15918"
                           zFract="0.18718182"/>
                     <atom elementType="Ni"
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                           x3="6.30251"
                           xFract="0.74674289"
                           y3="-0.00736"
                           yFract="-0.00087204"
                           z3="8.45086"
                           zFract="0.38032673"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13896"
                           xFract="0.25343128"
                           y3="0.00198"
                           yFract="0.0002346"
                           z3="4.19591"
                           zFract="0.18883483"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.27119"
                           xFract="0.50606517"
                           y3="6.34755"
                           yFract="0.75207938"
                           z3="8.42784"
                           zFract="0.37929073"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03478"
                           xFract="-0.00412085"
                           y3="-0.01233"
                           yFract="-0.0014609"
                           z3="6.23162"
                           zFract="0.28045095"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.14672"
                           xFract="0.25435071"
                           y3="0.00816"
                           yFract="0.00096682"
                           z3="8.41605"
                           zFract="0.37876013"/>
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                           id="a20"
                           x3="-0.01025"
                           xFract="-0.00121445"
                           y3="2.1164"
                           yFract="0.25075829"
                           z3="4.1753"
                           zFract="0.18790729"/>
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                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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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="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.24774"
                           xFract="0.74025355"
                           y3="4.2215"
                           yFract="0.50017773"
                           z3="8.53216"
                           zFract="0.3839856"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.30449"
                           xFract="0.51001066"
                           y3="4.19917"
                           yFract="0.49753199"
                           z3="6.32453"
                           zFract="0.28463231"/>
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                           x3="4.26801"
                           xFract="0.50568839"
                           y3="0.01895"
                           yFract="0.00224526"
                           z3="6.35803"
                           zFract="0.28613996"/>
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                           x3="-0.03097"
                           xFract="-0.00366943"
                           y3="4.24736"
                           yFract="0.50324171"
                           z3="6.19921"
                           zFract="0.27899235"/>
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                           xFract="0.50261611"
                           y3="6.33443"
                           yFract="0.75052488"
                           z3="4.21033"
                           zFract="0.1894838"/>
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                           xFract="-0.0019218"
                           y3="6.4061"
                           yFract="0.75901659"
                           z3="8.42606"
                           zFract="0.37921062"/>
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                           xFract="0.2538436"
                           y3="4.22116"
                           yFract="0.50013744"
                           z3="4.20608"
                           zFract="0.18929253"/>
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                           xFract="0.24753436"
                           y3="6.32149"
                           yFract="0.74899171"
                           z3="6.37755"
                           zFract="0.28701845"/>
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                           xFract="0.50459479"
                           y3="2.07635"
                           yFract="0.24601303"
                           z3="8.49192"
                           zFract="0.38217462"/>
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                           x3="2.19041"
                           xFract="0.25952725"
                           y3="4.21795"
                           yFract="0.49975711"
                           z3="8.42921"
                           zFract="0.37935239"/>
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                           xFract="-0.00238863"
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                           yFract="0.24090521"
                           z3="8.36792"
                           zFract="0.37659406"/>
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                     <bond atomRefs2="a38 a61" order="S"/>
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                     <bond atomRefs2="a40 a43" 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="-0.0526"
                           xFract="-0.00623223"
                           y3="4.21569"
                           yFract="0.49948934"
                           z3="9.75692"
                           zFract="0.43910531"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32521"
                           xFract="0.74943246"
                           y3="2.14078"
                           yFract="0.25364692"
                           z3="6.33251"
                           zFract="0.28499145"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32717"
                           xFract="0.74966469"
                           y3="4.21951"
                           yFract="0.49994194"
                           z3="4.14098"
                           zFract="0.18636274"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33593"
                           xFract="0.75070261"
                           y3="0.0103"
                           yFract="0.00122038"
                           z3="4.20801"
                           zFract="0.18937939"/>
                     <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="4.23521"
                           xFract="0.50180213"
                           y3="2.10021"
                           yFract="0.24884005"
                           z3="4.17253"
                           zFract="0.18778263"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33392"
                           xFract="0.75046445"
                           y3="6.29933"
                           yFract="0.74636611"
                           z3="6.34644"
                           zFract="0.28561836"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0078"
                           xFract="-0.00092417"
                           y3="6.35876"
                           yFract="0.75340758"
                           z3="4.16325"
                           zFract="0.18736499"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.31112"
                           xFract="0.74776303"
                           y3="-0.00534"
                           yFract="-0.0006327"
                           z3="8.44618"
                           zFract="0.38011611"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13757"
                           xFract="0.25326659"
                           y3="-0.0005"
                           yFract="-0.00005924"
                           z3="4.19426"
                           zFract="0.18876058"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.27164"
                           xFract="0.50611848"
                           y3="6.3371"
                           yFract="0.75084123"
                           z3="8.4203"
                           zFract="0.3789514"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03751"
                           xFract="-0.00444431"
                           y3="-0.01315"
                           yFract="-0.00155806"
                           z3="6.24801"
                           zFract="0.28118857"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.13817"
                           xFract="0.25333768"
                           y3="0.00885"
                           yFract="0.00104858"
                           z3="8.4126"
                           zFract="0.37860486"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.0104"
                           xFract="-0.00123223"
                           y3="2.11939"
                           yFract="0.25111256"
                           z3="4.1777"
                           zFract="0.1880153"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.23272"
                           xFract="0.73847393"
                           y3="4.22113"
                           yFract="0.50013389"
                           z3="8.5215"
                           zFract="0.38350585"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2938"
                           xFract="0.50874408"
                           y3="4.20281"
                           yFract="0.49796327"
                           z3="6.32629"
                           zFract="0.28471152"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26326"
                           xFract="0.50512559"
                           y3="0.01667"
                           yFract="0.00197512"
                           z3="6.35206"
                           zFract="0.28587129"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03565"
                           xFract="-0.00422393"
                           y3="4.24441"
                           yFract="0.50289218"
                           z3="6.19188"
                           zFract="0.27866247"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23893"
                           xFract="0.50224289"
                           y3="6.33243"
                           yFract="0.75028791"
                           z3="4.21089"
                           zFract="0.189509"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.0231"
                           xFract="-0.00273697"
                           y3="6.42597"
                           yFract="0.76137085"
                           z3="8.42011"
                           zFract="0.37894284"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13783"
                           xFract="0.25329739"
                           y3="4.22224"
                           yFract="0.5002654"
                           z3="4.20667"
                           zFract="0.18931908"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09669"
                           xFract="0.24842299"
                           y3="6.32216"
                           yFract="0.74907109"
                           z3="6.36174"
                           zFract="0.28630693"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.25936"
                           xFract="0.50466351"
                           y3="2.08965"
                           yFract="0.24758886"
                           z3="8.48295"
                           zFract="0.38177093"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.21055"
                           xFract="0.26191351"
                           y3="4.21699"
                           yFract="0.49964336"
                           z3="8.42371"
                           zFract="0.37910486"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02614"
                           xFract="-0.00309716"
                           y3="2.01391"
                           yFract="0.23861493"
                           z3="8.37364"
                           zFract="0.37685149"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12381"
                           xFract="0.25163626"
                           y3="2.11886"
                           yFract="0.25104976"
                           z3="6.34281"
                           zFract="0.285455"/>
                     <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="-0.03173"
                           xFract="-0.00375948"
                           y3="2.07599"
                           yFract="0.24597038"
                           z3="6.27429"
                           zFract="0.28237129"/>
                     <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="2.05498"
                           xFract="0.24348104"
                           y3="0.01334"
                           yFract="0.00158057"
                           z3="6.33833"
                           zFract="0.28525338"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02655"
                           xFract="0.00314573"
                           y3="0.0276"
                           yFract="0.00327014"
                           z3="4.18366"
                           zFract="0.18828353"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01299"
                           xFract="-0.0015391"
                           y3="-0.0021"
                           yFract="-0.00024882"
                           z3="8.47579"
                           zFract="0.38144869"/>
                     <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="2.10516"
                           xFract="0.24942654"
                           y3="2.09375"
                           yFract="0.24807464"
                           z3="4.17391"
                           zFract="0.18784473"/>
                     <atom elementType="O"
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                           x3="2.08936"
                           xFract="0.2475545"
                           y3="2.10436"
                           yFract="0.24933175"
                           z3="8.56228"
                           zFract="0.38534113"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.2409"
                           xFract="0.5024763"
                           y3="2.12646"
                           yFract="0.25195024"
                           z3="6.3149"
                           zFract="0.28419892"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a53" 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="-0.05667"
                           xFract="-0.00671445"
                           y3="4.21292"
                           yFract="0.49916114"
                           z3="9.8301"
                           zFract="0.44239874"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32038"
                           xFract="0.74886019"
                           y3="2.1419"
                           yFract="0.25377962"
                           z3="6.32876"
                           zFract="0.28482268"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3349"
                           xFract="0.75058057"
                           y3="4.22172"
                           yFract="0.50020379"
                           z3="4.13046"
                           zFract="0.18588929"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33156"
                           xFract="0.75018483"
                           y3="0.00965"
                           yFract="0.00114336"
                           z3="4.20275"
                           zFract="0.18914266"/>
                     <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="4.23346"
                           xFract="0.50159479"
                           y3="2.09657"
                           yFract="0.24840877"
                           z3="4.18069"
                           zFract="0.18814986"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32941"
                           xFract="0.74993009"
                           y3="6.2992"
                           yFract="0.74635071"
                           z3="6.34605"
                           zFract="0.28560081"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00094"
                           xFract="0.00011137"
                           y3="6.35354"
                           yFract="0.7527891"
                           z3="4.16188"
                           zFract="0.18730333"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32847"
                           xFract="0.74981872"
                           y3="-0.00563"
                           yFract="-0.00066706"
                           z3="8.4527"
                           zFract="0.38040954"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14352"
                           xFract="0.25397156"
                           y3="-0.00125"
                           yFract="-0.0001481"
                           z3="4.19792"
                           zFract="0.18892529"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.26633"
                           xFract="0.50548934"
                           y3="6.32732"
                           yFract="0.74968246"
                           z3="8.43448"
                           zFract="0.37958956"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03795"
                           xFract="-0.00449645"
                           y3="-0.0119"
                           yFract="-0.00140995"
                           z3="6.25229"
                           zFract="0.28138119"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12729"
                           xFract="0.25204858"
                           y3="0.01086"
                           yFract="0.00128673"
                           z3="8.4238"
                           zFract="0.37910891"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00572"
                           xFract="-0.00067773"
                           y3="2.12248"
                           yFract="0.25147867"
                           z3="4.16908"
                           zFract="0.18762736"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.2552"
                           xFract="0.74113744"
                           y3="4.22074"
                           yFract="0.50008768"
                           z3="8.5381"
                           zFract="0.38425293"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.30047"
                           xFract="0.50953436"
                           y3="4.20188"
                           yFract="0.49785308"
                           z3="6.3424"
                           zFract="0.28543654"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26731"
                           xFract="0.50560545"
                           y3="0.01721"
                           yFract="0.0020391"
                           z3="6.35063"
                           zFract="0.28580693"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03974"
                           xFract="-0.00470853"
                           y3="4.24859"
                           yFract="0.50338744"
                           z3="6.1733"
                           zFract="0.27782628"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2377"
                           xFract="0.50209716"
                           y3="6.33637"
                           yFract="0.75075474"
                           z3="4.21668"
                           zFract="0.18976958"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02081"
                           xFract="-0.00246564"
                           y3="6.40996"
                           yFract="0.75947393"
                           z3="8.43041"
                           zFract="0.37940639"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14127"
                           xFract="0.25370498"
                           y3="4.22542"
                           yFract="0.50064218"
                           z3="4.20799"
                           zFract="0.18937849"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1000"
                           xFract="0.24881517"
                           y3="6.32331"
                           yFract="0.74920735"
                           z3="6.36719"
                           zFract="0.28655221"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.25138"
                           xFract="0.50371801"
                           y3="2.10074"
                           yFract="0.24890284"
                           z3="8.49726"
                           zFract="0.38241494"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.21291"
                           xFract="0.26219313"
                           y3="4.21487"
                           yFract="0.49939218"
                           z3="8.43967"
                           zFract="0.37982313"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02385"
                           xFract="-0.00282583"
                           y3="2.0310"
                           yFract="0.24063981"
                           z3="8.37509"
                           zFract="0.37691674"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12573"
                           xFract="0.25186374"
                           y3="2.11903"
                           yFract="0.25106991"
                           z3="6.34567"
                           zFract="0.28558371"/>
                     <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="-0.02682"
                           xFract="-0.00317773"
                           y3="2.07585"
                           yFract="0.24595379"
                           z3="6.27457"
                           zFract="0.28238389"/>
                     <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="2.06597"
                           xFract="0.24478318"
                           y3="0.01706"
                           yFract="0.00202133"
                           z3="6.34403"
                           zFract="0.2855099"/>
                     <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="0.03036"
                           xFract="0.00359716"
                           y3="0.02744"
                           yFract="0.00325118"
                           z3="4.17602"
                           zFract="0.18793969"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00257109"
                           y3="-0.00248"
                           yFract="-0.00029384"
                           z3="8.46789"
                           zFract="0.38109316"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24993957"
                           y3="2.09911"
                           yFract="0.24870972"
                           z3="4.18016"
                           zFract="0.18812601"/>
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                           xFract="0.24855332"
                           y3="2.10701"
                           yFract="0.24964573"
                           z3="8.55668"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50140403"
                           y3="2.13995"
                           yFract="0.25354858"
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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="0.75244076"
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                           zFract="0.28243969"/>
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                           yFract="0.0000"
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                           yFract="0.00135545"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74961848"
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                           yFract="0.24472867"
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                           xFract="0.75084479"
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                           yFract="0.24593128"
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                           zFract="0.3804694"/>
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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="-0.00422038"
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                           yFract="0.75420498"
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                           zFract="0.2845144"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="1.92561"
                           xFract="0.22815284"
                           y3="4.20524"
                           yFract="0.49825118"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00115403"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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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="0.7500"
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                           yFract="0.0000"
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                           y3="4.2200"
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                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a53" 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.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.05758"
                           xFract="-0.00682227"
                           y3="4.2113"
                           yFract="0.49896919"
                           z3="9.85853"
                           zFract="0.44367822"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31668"
                           xFract="0.7484218"
                           y3="2.14198"
                           yFract="0.2537891"
                           z3="6.32638"
                           zFract="0.28471557"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33852"
                           xFract="0.75100948"
                           y3="4.22313"
                           yFract="0.50037085"
                           z3="4.12748"
                           zFract="0.18575518"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3293"
                           xFract="0.74991706"
                           y3="0.00876"
                           yFract="0.00103791"
                           z3="4.19953"
                           zFract="0.18899775"/>
                     <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="4.23224"
                           xFract="0.50145024"
                           y3="2.09578"
                           yFract="0.24831517"
                           z3="4.1867"
                           zFract="0.18842034"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32607"
                           xFract="0.74953436"
                           y3="6.29982"
                           yFract="0.74642417"
                           z3="6.34522"
                           zFract="0.28556346"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0060"
                           xFract="0.0007109"
                           y3="6.35022"
                           yFract="0.75239573"
                           z3="4.1618"
                           zFract="0.18729973"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33937"
                           xFract="0.75111019"
                           y3="-0.00544"
                           yFract="-0.00064455"
                           z3="8.45606"
                           zFract="0.38056076"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14663"
                           xFract="0.25434005"
                           y3="-0.00199"
                           yFract="-0.00023578"
                           z3="4.20025"
                           zFract="0.18903015"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2637"
                           xFract="0.50517773"
                           y3="6.32022"
                           yFract="0.74884123"
                           z3="8.44232"
                           zFract="0.37994239"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03869"
                           xFract="-0.00458412"
                           y3="-0.01111"
                           yFract="-0.00131635"
                           z3="6.25665"
                           zFract="0.28157741"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11969"
                           xFract="0.2511481"
                           y3="0.01216"
                           yFract="0.00144076"
                           z3="8.42984"
                           zFract="0.37938074"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00243"
                           xFract="-0.00028791"
                           y3="2.12418"
                           yFract="0.25168009"
                           z3="4.16459"
                           zFract="0.18742529"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.26616"
                           xFract="0.74243602"
                           y3="4.22033"
                           yFract="0.5000391"
                           z3="8.5483"
                           zFract="0.38471197"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.30336"
                           xFract="0.50987678"
                           y3="4.20201"
                           yFract="0.49786848"
                           z3="6.3532"
                           zFract="0.28592259"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26881"
                           xFract="0.50578318"
                           y3="0.01731"
                           yFract="0.00205095"
                           z3="6.35078"
                           zFract="0.28581368"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.04141"
                           xFract="-0.0049064"
                           y3="4.25109"
                           yFract="0.50368365"
                           z3="6.16081"
                           zFract="0.27726418"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23664"
                           xFract="0.50197156"
                           y3="6.33785"
                           yFract="0.75093009"
                           z3="4.22059"
                           zFract="0.18994554"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.0200"
                           xFract="-0.00236967"
                           y3="6.40216"
                           yFract="0.75854976"
                           z3="8.43581"
                           zFract="0.37964941"/>
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                           id="a36"
                           x3="2.14374"
                           xFract="0.25399763"
                           y3="4.22761"
                           yFract="0.50090166"
                           z3="4.20994"
                           zFract="0.18946625"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10309"
                           xFract="0.24918128"
                           y3="6.32378"
                           yFract="0.74926303"
                           z3="6.36895"
                           zFract="0.28663141"/>
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                           id="a38"
                           x3="4.24723"
                           xFract="0.5032263"
                           y3="2.10884"
                           yFract="0.24986256"
                           z3="8.50559"
                           zFract="0.38278983"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.21564"
                           xFract="0.26251659"
                           y3="4.21348"
                           yFract="0.49922749"
                           z3="8.44914"
                           zFract="0.38024932"/>
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                           x3="-0.02312"
                           xFract="-0.00273934"
                           y3="2.03967"
                           yFract="0.24166706"
                           z3="8.37618"
                           zFract="0.3769658"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12717"
                           xFract="0.25203436"
                           y3="2.11952"
                           yFract="0.25112796"
                           z3="6.34643"
                           zFract="0.28561791"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00281517"
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                           yFract="0.24595735"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.2455782"
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                           yFract="0.0000"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.22">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="-0.0576"
                           xFract="-0.00682464"
                           y3="4.21061"
                           yFract="0.49888744"
                           z3="9.87282"
                           zFract="0.44432133"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.31563"
                           xFract="0.74829739"
                           y3="2.14162"
                           yFract="0.25374645"
                           z3="6.3258"
                           zFract="0.28468947"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3380"
                           xFract="0.75094787"
                           y3="4.22346"
                           yFract="0.50040995"
                           z3="4.12934"
                           zFract="0.18583888"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32951"
                           xFract="0.74994194"
                           y3="0.00831"
                           yFract="0.0009846"
                           z3="4.19878"
                           zFract="0.188964"/>
                     <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="4.23191"
                           xFract="0.50141114"
                           y3="2.09696"
                           yFract="0.24845498"
                           z3="4.18866"
                           zFract="0.18850855"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32526"
                           xFract="0.74943839"
                           y3="6.30046"
                           yFract="0.7465"
                           z3="6.34471"
                           zFract="0.2855405"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00682"
                           xFract="0.00080806"
                           y3="6.3500"
                           yFract="0.75236967"
                           z3="4.1625"
                           zFract="0.18733123"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34134"
                           xFract="0.7513436"
                           y3="-0.00511"
                           yFract="-0.00060545"
                           z3="8.45631"
                           zFract="0.38057201"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14669"
                           xFract="0.25434716"
                           y3="-0.00229"
                           yFract="-0.00027133"
                           z3="4.20101"
                           zFract="0.18906436"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.26387"
                           xFract="0.50519787"
                           y3="6.31832"
                           yFract="0.74861611"
                           z3="8.44361"
                           zFract="0.38000045"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.0391"
                           xFract="-0.0046327"
                           y3="-0.01084"
                           yFract="-0.00128436"
                           z3="6.25857"
                           zFract="0.28166382"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11764"
                           xFract="0.25090521"
                           y3="0.01244"
                           yFract="0.00147393"
                           z3="8.43036"
                           zFract="0.37940414"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00124"
                           xFract="-0.00014692"
                           y3="2.12404"
                           yFract="0.25166351"
                           z3="4.16459"
                           zFract="0.18742529"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.26689"
                           xFract="0.74252251"
                           y3="4.22007"
                           yFract="0.50000829"
                           z3="8.55145"
                           zFract="0.38485374"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.30319"
                           xFract="0.50985664"
                           y3="4.20259"
                           yFract="0.4979372"
                           z3="6.35651"
                           zFract="0.28607156"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26821"
                           xFract="0.50571209"
                           y3="0.01725"
                           yFract="0.00204384"
                           z3="6.35256"
                           zFract="0.28589379"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.04043"
                           xFract="-0.00479028"
                           y3="4.25175"
                           yFract="0.50376185"
                           z3="6.15783"
                           zFract="0.27713006"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23634"
                           xFract="0.50193602"
                           y3="6.33721"
                           yFract="0.75085427"
                           z3="4.22179"
                           zFract="0.18999955"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01995"
                           xFract="-0.00236374"
                           y3="6.40098"
                           yFract="0.75840995"
                           z3="8.43655"
                           zFract="0.37968272"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14506"
                           xFract="0.25415403"
                           y3="4.22822"
                           yFract="0.50097393"
                           z3="4.21164"
                           zFract="0.18954275"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10436"
                           xFract="0.24933175"
                           y3="6.32358"
                           yFract="0.74923934"
                           z3="6.3687"
                           zFract="0.28662016"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.24724"
                           xFract="0.50322749"
                           y3="2.11095"
                           yFract="0.25011256"
                           z3="8.5074"
                           zFract="0.38287129"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.21578"
                           xFract="0.26253318"
                           y3="4.21322"
                           yFract="0.49919668"
                           z3="8.45151"
                           zFract="0.38035599"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02327"
                           xFract="-0.00275711"
                           y3="2.04125"
                           yFract="0.24185427"
                           z3="8.37647"
                           zFract="0.37697885"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12737"
                           xFract="0.25205806"
                           y3="2.12009"
                           yFract="0.2511955"
                           z3="6.34605"
                           zFract="0.28560081"/>
                     <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="-0.02336"
                           xFract="-0.00276777"
                           y3="2.07585"
                           yFract="0.24595379"
                           z3="6.27844"
                           zFract="0.28255806"/>
                     <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="2.07428"
                           xFract="0.24576777"
                           y3="0.01952"
                           yFract="0.0023128"
                           z3="6.3499"
                           zFract="0.28577408"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
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                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
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                     <bond atomRefs2="a28 a52" order="S"/>
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                     <bond atomRefs2="a30 a67" order="S"/>
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                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
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                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a53" 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.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.05777"
                           xFract="-0.00684479"
                           y3="4.20436"
                           yFract="0.49814692"
                           z3="10.00146"
                           zFract="0.45011071"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30617"
                           xFract="0.74717654"
                           y3="2.13836"
                           yFract="0.25336019"
                           z3="6.32056"
                           zFract="0.28445365"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33332"
                           xFract="0.75039336"
                           y3="4.22642"
                           yFract="0.50076066"
                           z3="4.14607"
                           zFract="0.18659181"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33136"
                           xFract="0.75016114"
                           y3="0.00431"
                           yFract="0.00051066"
                           z3="4.19208"
                           zFract="0.18866247"/>
                     <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="4.22897"
                           xFract="0.5010628"
                           y3="2.10758"
                           yFract="0.24971327"
                           z3="4.20622"
                           zFract="0.18929883"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.31803"
                           xFract="0.74858175"
                           y3="6.30617"
                           yFract="0.74717654"
                           z3="6.3401"
                           zFract="0.28533303"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01416"
                           xFract="0.00167773"
                           y3="6.34806"
                           yFract="0.75213981"
                           z3="4.1688"
                           zFract="0.18761476"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35902"
                           xFract="0.75343839"
                           y3="-0.00219"
                           yFract="-0.00025948"
                           z3="8.45849"
                           zFract="0.38067012"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14724"
                           xFract="0.25441232"
                           y3="-0.00497"
                           yFract="-0.00058886"
                           z3="4.20789"
                           zFract="0.18937399"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.26543"
                           xFract="0.5053827"
                           y3="6.30117"
                           yFract="0.74658412"
                           z3="8.45521"
                           zFract="0.3805225"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.0428"
                           xFract="-0.00507109"
                           y3="-0.00848"
                           yFract="-0.00100474"
                           z3="6.27592"
                           zFract="0.28244464"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09913"
                           xFract="0.24871209"
                           y3="0.01501"
                           yFract="0.00177844"
                           z3="8.43511"
                           zFract="0.37961791"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00947"
                           xFract="0.00112204"
                           y3="2.12278"
                           yFract="0.25151422"
                           z3="4.16456"
                           zFract="0.18742394"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.27346"
                           xFract="0.74330095"
                           y3="4.21776"
                           yFract="0.4997346"
                           z3="8.57982"
                           zFract="0.38613051"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.30167"
                           xFract="0.50967654"
                           y3="4.20782"
                           yFract="0.49855687"
                           z3="6.38632"
                           zFract="0.28741314"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26277"
                           xFract="0.50506754"
                           y3="0.01674"
                           yFract="0.00198341"
                           z3="6.36851"
                           zFract="0.28661161"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03162"
                           xFract="-0.00374645"
                           y3="4.25776"
                           yFract="0.50447393"
                           z3="6.13104"
                           zFract="0.27592439"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23364"
                           xFract="0.50161611"
                           y3="6.33144"
                           yFract="0.75017062"
                           z3="4.23263"
                           zFract="0.1904874"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01952"
                           xFract="-0.0023128"
                           y3="6.39033"
                           yFract="0.7571481"
                           z3="8.44327"
                           zFract="0.37998515"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1569"
                           xFract="0.25555687"
                           y3="4.23374"
                           yFract="0.50162796"
                           z3="4.22689"
                           zFract="0.19022907"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11583"
                           xFract="0.25069076"
                           y3="6.3218"
                           yFract="0.74902844"
                           z3="6.36653"
                           zFract="0.2865225"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.24739"
                           xFract="0.50324526"
                           y3="2.12993"
                           yFract="0.25236137"
                           z3="8.52369"
                           zFract="0.38360441"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.21698"
                           xFract="0.26267536"
                           y3="4.21089"
                           yFract="0.49892062"
                           z3="8.47279"
                           zFract="0.38131368"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02469"
                           xFract="-0.00292536"
                           y3="2.05538"
                           yFract="0.24352844"
                           z3="8.37901"
                           zFract="0.37709316"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12915"
                           xFract="0.25226896"
                           y3="2.12525"
                           yFract="0.25180687"
                           z3="6.34262"
                           zFract="0.28544644"/>
                     <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="-0.01978"
                           xFract="-0.0023436"
                           y3="2.07562"
                           yFract="0.24592654"
                           z3="6.29427"
                           zFract="0.28327048"/>
                     <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="2.08875"
                           xFract="0.24748223"
                           y3="0.02309"
                           yFract="0.00273578"
                           z3="6.36446"
                           zFract="0.28642934"/>
                     <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="0.0437"
                           xFract="0.00517773"
                           y3="0.02292"
                           yFract="0.00271564"
                           z3="4.19511"
                           zFract="0.18879883"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02603"
                           xFract="-0.00308412"
                           y3="0.00023"
                           yFract="0.00002725"
                           z3="8.44701"
                           zFract="0.38015347"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25098578"
                           y3="2.10727"
                           yFract="0.24967654"
                           z3="4.19819"
                           zFract="0.18893744"/>
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                           xFract="0.24703673"
                           y3="2.11246"
                           yFract="0.25029147"
                           z3="8.54806"
                           zFract="0.38470117"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2252"
                           xFract="0.50061611"
                           y3="2.18205"
                           yFract="0.25853673"
                           z3="6.34387"
                           zFract="0.2855027"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75140284"
                           y3="0.00288"
                           yFract="0.00034123"
                           z3="6.25379"
                           zFract="0.28144869"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.21444"
                           xFract="0.49934123"
                           y3="0.00666"
                           yFract="0.0007891"
                           z3="4.27645"
                           zFract="0.1924595"/>
                     <atom elementType="O"
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                           x3="4.23954"
                           xFract="0.50231517"
                           y3="-0.01302"
                           yFract="-0.00154265"
                           z3="8.50944"
                           zFract="0.3829631"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33051"
                           xFract="0.75006043"
                           y3="2.06374"
                           yFract="0.24451896"
                           z3="4.18893"
                           zFract="0.1885207"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.35994"
                           xFract="0.75354739"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.05685"
                           xFract="-0.00673578"
                           y3="4.20538"
                           yFract="0.49826777"
                           z3="9.97904"
                           zFract="0.44910171"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30948"
                           xFract="0.74756872"
                           y3="2.13864"
                           yFract="0.25339336"
                           z3="6.32198"
                           zFract="0.28451755"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33152"
                           xFract="0.75018009"
                           y3="4.22572"
                           yFract="0.50067773"
                           z3="4.1465"
                           zFract="0.18661116"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33238"
                           xFract="0.75028199"
                           y3="0.00559"
                           yFract="0.00066232"
                           z3="4.19424"
                           zFract="0.18875968"/>
                     <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="4.23052"
                           xFract="0.50124645"
                           y3="2.10761"
                           yFract="0.24971682"
                           z3="4.20279"
                           zFract="0.18914446"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32131"
                           xFract="0.74897038"
                           y3="6.30576"
                           yFract="0.74712796"
                           z3="6.3413"
                           zFract="0.28538704"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01149"
                           xFract="0.00136137"
                           y3="6.35071"
                           yFract="0.75245379"
                           z3="4.16951"
                           zFract="0.18764671"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35285"
                           xFract="0.75270735"
                           y3="-0.0025"
                           yFract="-0.00029621"
                           z3="8.45646"
                           zFract="0.38057876"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14584"
                           xFract="0.25424645"
                           y3="-0.00448"
                           yFract="-0.00053081"
                           z3="4.20743"
                           zFract="0.18935329"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.26741"
                           xFract="0.5056173"
                           y3="6.30609"
                           yFract="0.74716706"
                           z3="8.45243"
                           zFract="0.38039739"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04183"
                           xFract="-0.00495616"
                           y3="-0.00876"
                           yFract="-0.00103791"
                           z3="6.27462"
                           zFract="0.28238614"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10304"
                           xFract="0.24917536"
                           y3="0.01432"
                           yFract="0.00169668"
                           z3="8.43211"
                           zFract="0.3794829"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00778"
                           xFract="0.0009218"
                           y3="2.12145"
                           yFract="0.25135664"
                           z3="4.16825"
                           zFract="0.18759001"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.27098"
                           xFract="0.74300711"
                           y3="4.21802"
                           yFract="0.4997654"
                           z3="8.57841"
                           zFract="0.38606706"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.29973"
                           xFract="0.50944668"
                           y3="4.20731"
                           yFract="0.49849645"
                           z3="6.38251"
                           zFract="0.28724167"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26177"
                           xFract="0.50494905"
                           y3="0.01724"
                           yFract="0.00204265"
                           z3="6.36951"
                           zFract="0.28665662"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03298"
                           xFract="-0.00390758"
                           y3="4.2572"
                           yFract="0.50440758"
                           z3="6.14073"
                           zFract="0.27636049"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2349"
                           xFract="0.5017654"
                           y3="6.33106"
                           yFract="0.75012559"
                           z3="4.23094"
                           zFract="0.19041134"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01926"
                           xFract="-0.00228199"
                           y3="6.3918"
                           yFract="0.75732227"
                           z3="8.44235"
                           zFract="0.37994374"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1568"
                           xFract="0.25554502"
                           y3="4.23256"
                           yFract="0.50148815"
                           z3="4.22664"
                           zFract="0.19021782"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11359"
                           xFract="0.25042536"
                           y3="6.32164"
                           yFract="0.74900948"
                           z3="6.36756"
                           zFract="0.28656886"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2502"
                           xFract="0.5035782"
                           y3="2.12422"
                           yFract="0.25168483"
                           z3="8.51976"
                           zFract="0.38342754"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.21293"
                           xFract="0.2621955"
                           y3="4.21177"
                           yFract="0.49902488"
                           z3="8.47146"
                           zFract="0.38125383"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0243"
                           xFract="-0.00287915"
                           y3="2.05389"
                           yFract="0.2433519"
                           z3="8.37978"
                           zFract="0.37712781"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12775"
                           xFract="0.25210308"
                           y3="2.1252"
                           yFract="0.25180095"
                           z3="6.34329"
                           zFract="0.2854766"/>
                     <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="-0.02191"
                           xFract="-0.00259597"
                           y3="2.07629"
                           yFract="0.24600592"
                           z3="6.29215"
                           zFract="0.28317507"/>
                     <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="2.08645"
                           xFract="0.24720972"
                           y3="0.02205"
                           yFract="0.00261256"
                           z3="6.36216"
                           zFract="0.28632583"/>
                     <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="0.04288"
                           xFract="0.00508057"
                           y3="0.0231"
                           yFract="0.00273697"
                           z3="4.19588"
                           zFract="0.18883348"/>
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                           id="a48"
                           x3="-0.02433"
                           xFract="-0.0028827"
                           y3="0.0005"
                           yFract="0.00005924"
                           z3="8.45014"
                           zFract="0.38029433"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25083294"
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                           yFract="0.2495936"
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                           yFract="0.25817536"
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="-0.00670616"
                           y3="4.20512"
                           yFract="0.49823697"
                           z3="9.98414"
                           zFract="0.44933123"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.30957"
                           xFract="0.74757938"
                           y3="2.13842"
                           yFract="0.2533673"
                           z3="6.32191"
                           zFract="0.2845144"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3306"
                           xFract="0.75007109"
                           y3="4.22578"
                           yFract="0.50068483"
                           z3="4.1481"
                           zFract="0.18668317"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33283"
                           xFract="0.75033531"
                           y3="0.00559"
                           yFract="0.00066232"
                           z3="4.19425"
                           zFract="0.18876013"/>
                     <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="4.23069"
                           xFract="0.50126659"
                           y3="2.10856"
                           yFract="0.24982938"
                           z3="4.20338"
                           zFract="0.18917102"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32159"
                           xFract="0.74900355"
                           y3="6.30615"
                           yFract="0.74717417"
                           z3="6.34123"
                           zFract="0.28538389"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01139"
                           xFract="0.00134953"
                           y3="6.35129"
                           yFract="0.75252251"
                           z3="4.17026"
                           zFract="0.18768047"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35268"
                           xFract="0.7526872"
                           y3="-0.00233"
                           yFract="-0.00027607"
                           z3="8.45609"
                           zFract="0.38056211"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1455"
                           xFract="0.25420616"
                           y3="-0.00458"
                           yFract="-0.00054265"
                           z3="4.20791"
                           zFract="0.18937489"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2681"
                           xFract="0.50569905"
                           y3="6.30595"
                           yFract="0.74715047"
                           z3="8.45268"
                           zFract="0.38040864"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04189"
                           xFract="-0.00496327"
                           y3="-0.00862"
                           yFract="-0.00102133"
                           z3="6.27579"
                           zFract="0.28243879"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1025"
                           xFract="0.24911137"
                           y3="0.01435"
                           yFract="0.00170024"
                           z3="8.43169"
                           zFract="0.379464"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00825"
                           xFract="0.00097749"
                           y3="2.12097"
                           yFract="0.25129976"
                           z3="4.16928"
                           zFract="0.18763636"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.27087"
                           xFract="0.74299408"
                           y3="4.21789"
                           yFract="0.49975"
                           z3="8.58053"
                           zFract="0.38616247"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="4.29905"
                           xFract="0.50936611"
                           y3="4.20763"
                           yFract="0.49853436"
                           z3="6.38408"
                           zFract="0.28731233"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26101"
                           xFract="0.504859"
                           y3="0.01733"
                           yFract="0.00205332"
                           z3="6.37121"
                           zFract="0.28673312"/>
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                           id="a33"
                           x3="-0.03259"
                           xFract="-0.00386137"
                           y3="4.25758"
                           yFract="0.50445261"
                           z3="6.14107"
                           zFract="0.27637579"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23501"
                           xFract="0.50177844"
                           y3="6.33044"
                           yFract="0.75005213"
                           z3="4.23143"
                           zFract="0.19043339"/>
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                           id="a35"
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                           xFract="-0.00226896"
                           y3="6.39127"
                           yFract="0.75725948"
                           z3="8.44269"
                           zFract="0.37995905"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.15782"
                           xFract="0.25566588"
                           y3="4.23271"
                           yFract="0.50150592"
                           z3="4.22793"
                           zFract="0.19027588"/>
                     <atom elementType="Zn"
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                           xFract="0.25047156"
                           y3="6.32143"
                           yFract="0.7489846"
                           z3="6.36765"
                           zFract="0.28657291"/>
                     <atom elementType="Zn"
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                           x3="4.2510"
                           xFract="0.50367299"
                           y3="2.12431"
                           yFract="0.2516955"
                           z3="8.5201"
                           zFract="0.38344284"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.21191"
                           xFract="0.26207464"
                           y3="4.21181"
                           yFract="0.49902962"
                           z3="8.47298"
                           zFract="0.38132223"/>
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                           id="a40"
                           x3="-0.02431"
                           xFract="-0.00288033"
                           y3="2.05472"
                           yFract="0.24345024"
                           z3="8.38023"
                           zFract="0.37714806"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12752"
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                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
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                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a41 a53" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.05416"
                           xFract="-0.00641706"
                           y3="4.20245"
                           yFract="0.49792062"
                           z3="10.05473"
                           zFract="0.4525081"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31495"
                           xFract="0.74821682"
                           y3="2.13722"
                           yFract="0.25322512"
                           z3="6.32342"
                           zFract="0.28458236"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3220"
                           xFract="0.74905213"
                           y3="4.22589"
                           yFract="0.50069787"
                           z3="4.16191"
                           zFract="0.18730468"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33688"
                           xFract="0.75081517"
                           y3="0.00771"
                           yFract="0.00091351"
                           z3="4.19744"
                           zFract="0.18890369"/>
                     <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="4.23451"
                           xFract="0.50171919"
                           y3="2.1157"
                           yFract="0.25067536"
                           z3="4.20412"
                           zFract="0.18920432"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32837"
                           xFract="0.74980687"
                           y3="6.30892"
                           yFract="0.74750237"
                           z3="6.34318"
                           zFract="0.28547165"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00732"
                           xFract="0.0008673"
                           y3="6.35842"
                           yFract="0.7533673"
                           z3="4.17752"
                           zFract="0.1880072"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34506"
                           xFract="0.75178436"
                           y3="-0.00142"
                           yFract="-0.00016825"
                           z3="8.4502"
                           zFract="0.38029703"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14197"
                           xFract="0.25378791"
                           y3="-0.00486"
                           yFract="-0.00057583"
                           z3="4.21155"
                           zFract="0.1895387"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.27676"
                           xFract="0.50672512"
                           y3="6.31046"
                           yFract="0.74768483"
                           z3="8.4528"
                           zFract="0.38041404"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04117"
                           xFract="-0.00487796"
                           y3="-0.00789"
                           yFract="-0.00093483"
                           z3="6.28612"
                           zFract="0.28290369"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1019"
                           xFract="0.24904028"
                           y3="0.01399"
                           yFract="0.00165758"
                           z3="8.4254"
                           zFract="0.37918092"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00987"
                           xFract="0.00116943"
                           y3="2.11593"
                           yFract="0.25070261"
                           z3="4.18276"
                           zFract="0.18824302"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.27012"
                           xFract="0.74290521"
                           y3="4.21721"
                           yFract="0.49966943"
                           z3="8.60101"
                           zFract="0.38708416"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.29039"
                           xFract="0.50834005"
                           y3="4.20925"
                           yFract="0.4987263"
                           z3="6.3947"
                           zFract="0.28779028"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.25364"
                           xFract="0.50398578"
                           y3="0.0193"
                           yFract="0.00228673"
                           z3="6.3857"
                           zFract="0.28738524"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03279"
                           xFract="-0.00388507"
                           y3="4.26041"
                           yFract="0.50478791"
                           z3="6.15717"
                           zFract="0.27710036"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23803"
                           xFract="0.50213626"
                           y3="6.32589"
                           yFract="0.74951303"
                           z3="4.23381"
                           zFract="0.1905405"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01849"
                           xFract="-0.00219076"
                           y3="6.38741"
                           yFract="0.75680213"
                           z3="8.44737"
                           zFract="0.38016967"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.16622"
                           xFract="0.25666114"
                           y3="4.2326"
                           yFract="0.50149289"
                           z3="4.2384"
                           zFract="0.19074707"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11447"
                           xFract="0.25052962"
                           y3="6.31957"
                           yFract="0.74876422"
                           z3="6.37085"
                           zFract="0.28671692"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26133"
                           xFract="0.50489692"
                           y3="2.11848"
                           yFract="0.25100474"
                           z3="8.51827"
                           zFract="0.38336049"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.19903"
                           xFract="0.26054858"
                           y3="4.21307"
                           yFract="0.49917891"
                           z3="8.48865"
                           zFract="0.38202745"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02407"
                           xFract="-0.0028519"
                           y3="2.0613"
                           yFract="0.24422986"
                           z3="8.38754"
                           zFract="0.37747705"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12409"
                           xFract="0.25166943"
                           y3="2.1295"
                           yFract="0.25231043"
                           z3="6.34404"
                           zFract="0.28551035"/>
                     <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="-0.02681"
                           xFract="-0.00317654"
                           y3="2.07976"
                           yFract="0.24641706"
                           z3="6.29714"
                           zFract="0.28339964"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.09035"
                           xFract="0.2476718"
                           y3="0.02109"
                           yFract="0.00249882"
                           z3="6.36567"
                           zFract="0.2864838"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.04805"
                           xFract="0.00569313"
                           y3="0.02104"
                           yFract="0.00249289"
                           z3="4.21431"
                           zFract="0.18966292"/>
                     <atom elementType="O"
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                           x3="-0.01871"
                           xFract="-0.00221682"
                           y3="0.00358"
                           yFract="0.00042417"
                           z3="8.45033"
                           zFract="0.38030288"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25082464"
                           y3="2.10826"
                           yFract="0.24979384"
                           z3="4.20021"
                           zFract="0.18902835"/>
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                           x3="2.0681"
                           xFract="0.24503555"
                           y3="2.11375"
                           yFract="0.25044431"
                           z3="8.56381"
                           zFract="0.38540999"/>
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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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                           xFract="0.50204028"
                           y3="2.19234"
                           yFract="0.25975592"
                           z3="6.35065"
                           zFract="0.28580783"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75124526"
                           y3="0.00173"
                           yFract="0.00020498"
                           z3="6.24484"
                           zFract="0.2810459"/>
                     <atom elementType="O"
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                           xFract="0.5000"
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                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.05405"
                           xFract="-0.00640403"
                           y3="4.20297"
                           yFract="0.49798223"
                           z3="10.04732"
                           zFract="0.45217462"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31607"
                           xFract="0.74834953"
                           y3="2.13784"
                           yFract="0.25329858"
                           z3="6.32437"
                           zFract="0.28462511"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32416"
                           xFract="0.74930806"
                           y3="4.22574"
                           yFract="0.50068009"
                           z3="4.16089"
                           zFract="0.18725878"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33582"
                           xFract="0.75068957"
                           y3="0.00841"
                           yFract="0.00099645"
                           z3="4.19862"
                           zFract="0.1889568"/>
                     <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="4.2352"
                           xFract="0.50180095"
                           y3="2.11385"
                           yFract="0.25045616"
                           z3="4.20262"
                           zFract="0.18913681"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32887"
                           xFract="0.74986611"
                           y3="6.3085"
                           yFract="0.74745261"
                           z3="6.34466"
                           zFract="0.28553825"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00701"
                           xFract="0.00083057"
                           y3="6.35737"
                           yFract="0.75324289"
                           z3="4.17696"
                           zFract="0.187982"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34519"
                           xFract="0.75179976"
                           y3="-0.0018"
                           yFract="-0.00021327"
                           z3="8.44981"
                           zFract="0.38027948"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14311"
                           xFract="0.25392299"
                           y3="-0.00477"
                           yFract="-0.00056517"
                           z3="4.21089"
                           zFract="0.189509"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.27694"
                           xFract="0.50674645"
                           y3="6.31124"
                           yFract="0.74777725"
                           z3="8.45309"
                           zFract="0.38042709"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04104"
                           xFract="-0.00486256"
                           y3="-0.00815"
                           yFract="-0.00096564"
                           z3="6.2868"
                           zFract="0.28293429"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10274"
                           xFract="0.24913981"
                           y3="0.01398"
                           yFract="0.0016564"
                           z3="8.42613"
                           zFract="0.37921377"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0086"
                           xFract="0.00101896"
                           y3="2.11704"
                           yFract="0.25083412"
                           z3="4.18275"
                           zFract="0.18824257"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.27184"
                           xFract="0.743109"
                           y3="4.21758"
                           yFract="0.49971327"
                           z3="8.60268"
                           zFract="0.38715932"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2899"
                           xFract="0.50828199"
                           y3="4.20846"
                           yFract="0.4986327"
                           z3="6.39401"
                           zFract="0.28775923"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.25447"
                           xFract="0.50408412"
                           y3="0.01978"
                           yFract="0.0023436"
                           z3="6.38277"
                           zFract="0.28725338"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03451"
                           xFract="-0.00408886"
                           y3="4.26003"
                           yFract="0.50474289"
                           z3="6.16022"
                           zFract="0.27723762"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23871"
                           xFract="0.50221682"
                           y3="6.32763"
                           yFract="0.74971919"
                           z3="4.23326"
                           zFract="0.19051575"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01942"
                           xFract="-0.00230095"
                           y3="6.38831"
                           yFract="0.75690877"
                           z3="8.44957"
                           zFract="0.38026868"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.16453"
                           xFract="0.2564609"
                           y3="4.23217"
                           yFract="0.50144194"
                           z3="4.23703"
                           zFract="0.19068542"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11368"
                           xFract="0.25043602"
                           y3="6.31953"
                           yFract="0.74875948"
                           z3="6.37191"
                           zFract="0.28676463"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2614"
                           xFract="0.50490521"
                           y3="2.11782"
                           yFract="0.25092654"
                           z3="8.51677"
                           zFract="0.38329298"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.20025"
                           xFract="0.26069313"
                           y3="4.21315"
                           yFract="0.49918839"
                           z3="8.49111"
                           zFract="0.38213816"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02438"
                           xFract="-0.00288863"
                           y3="2.06047"
                           yFract="0.24413152"
                           z3="8.39004"
                           zFract="0.37758956"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12434"
                           xFract="0.25169905"
                           y3="2.12945"
                           yFract="0.2523045"
                           z3="6.34527"
                           zFract="0.28556571"/>
                     <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="-0.02655"
                           xFract="-0.00314573"
                           y3="2.08058"
                           yFract="0.24651422"
                           z3="6.29639"
                           zFract="0.28336589"/>
                     <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="2.08948"
                           xFract="0.24756872"
                           y3="0.02083"
                           yFract="0.00246801"
                           z3="6.36485"
                           zFract="0.28644689"/>
                     <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="0.04734"
                           xFract="0.005609"
                           y3="0.0219"
                           yFract="0.00259479"
                           z3="4.21264"
                           zFract="0.18958776"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00229858"
                           y3="0.00327"
                           yFract="0.00038744"
                           z3="8.45144"
                           zFract="0.38035284"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25079384"
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                           yFract="0.24975829"
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                           xFract="0.24518957"
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                           yFract="0.25050829"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.50198223"
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                           yFract="0.25946209"
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="-0.00627488"
                           y3="4.20288"
                           yFract="0.49797156"
                           z3="10.0608"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.31994"
                           xFract="0.74880806"
                           y3="2.13844"
                           yFract="0.25336967"
                           z3="6.32652"
                           zFract="0.28472187"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32463"
                           xFract="0.74936374"
                           y3="4.22552"
                           yFract="0.50065403"
                           z3="4.16424"
                           zFract="0.18740954"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7506564"
                           y3="0.01038"
                           yFract="0.00122986"
                           z3="4.20179"
                           zFract="0.18909946"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23776"
                           xFract="0.50210427"
                           y3="2.11335"
                           yFract="0.25039692"
                           z3="4.20037"
                           zFract="0.18903555"/>
                     <atom elementType="Ni"
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                           x3="6.33221"
                           xFract="0.75026185"
                           y3="6.30881"
                           yFract="0.74748934"
                           z3="6.34788"
                           zFract="0.28568317"/>
                     <atom elementType="Ni"
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                           x3="0.00498"
                           xFract="0.00059005"
                           y3="6.35821"
                           yFract="0.75334242"
                           z3="4.1787"
                           zFract="0.18806031"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3426"
                           xFract="0.75149289"
                           y3="-0.00209"
                           yFract="-0.00024763"
                           z3="8.44699"
                           zFract="0.38015257"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14375"
                           xFract="0.25399882"
                           y3="-0.00471"
                           yFract="-0.00055806"
                           z3="4.21113"
                           zFract="0.1895198"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.28042"
                           xFract="0.50715877"
                           y3="6.31421"
                           yFract="0.74812915"
                           z3="8.45363"
                           zFract="0.3804514"/>
                     <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="a15"
                           x3="-0.04057"
                           xFract="-0.00480687"
                           y3="-0.00832"
                           yFract="-0.00098578"
                           z3="6.29174"
                           zFract="0.28315662"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10393"
                           xFract="0.24928081"
                           y3="0.01384"
                           yFract="0.00163981"
                           z3="8.42505"
                           zFract="0.37916517"/>
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                           id="a20"
                           x3="0.00704"
                           xFract="0.00083412"
                           y3="2.11705"
                           yFract="0.25083531"
                           z3="4.18769"
                           zFract="0.1884649"/>
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                           id="a21"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74341943"
                           y3="4.21795"
                           yFract="0.49975711"
                           z3="8.61303"
                           zFract="0.38762511"/>
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                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50780687"
                           y3="4.20772"
                           yFract="0.49854502"
                           z3="6.39676"
                           zFract="0.28788299"/>
                     <atom elementType="Zn"
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                           x3="4.25316"
                           xFract="0.50392891"
                           y3="0.02132"
                           yFract="0.00252607"
                           z3="6.38317"
                           zFract="0.28727138"/>
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                           xFract="-0.00444313"
                           y3="4.26044"
                           yFract="0.50479147"
                           z3="6.17128"
                           zFract="0.27773537"/>
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                           xFract="0.50248341"
                           y3="6.32887"
                           yFract="0.74986611"
                           z3="4.23321"
                           zFract="0.1905135"/>
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                           xFract="-0.00245972"
                           y3="6.3884"
                           yFract="0.75691943"
                           z3="8.45499"
                           zFract="0.3805126"/>
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                           x3="2.16479"
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                     <bond atomRefs2="a40 a43" order="S"/>
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                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="-0.0514"
                           xFract="-0.00609005"
                           y3="4.20261"
                           yFract="0.49793957"
                           z3="10.09192"
                           zFract="0.45418182"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32496"
                           xFract="0.74940284"
                           y3="2.13991"
                           yFract="0.25354384"
                           z3="6.33016"
                           zFract="0.28488569"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32758"
                           xFract="0.74971327"
                           y3="4.22535"
                           yFract="0.50063389"
                           z3="4.16861"
                           zFract="0.18760621"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33461"
                           xFract="0.75054621"
                           y3="0.0127"
                           yFract="0.00150474"
                           z3="4.20626"
                           zFract="0.18930063"/>
                     <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="4.24106"
                           xFract="0.50249526"
                           y3="2.11148"
                           yFract="0.25017536"
                           z3="4.19699"
                           zFract="0.18888344"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33567"
                           xFract="0.7506718"
                           y3="6.30876"
                           yFract="0.74748341"
                           z3="6.35327"
                           zFract="0.28592574"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00293"
                           xFract="0.00034716"
                           y3="6.35782"
                           yFract="0.75329621"
                           z3="4.18035"
                           zFract="0.18813456"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34023"
                           xFract="0.75121209"
                           y3="-0.00247"
                           yFract="-0.00029265"
                           z3="8.44368"
                           zFract="0.3800036"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1454"
                           xFract="0.25419431"
                           y3="-0.00456"
                           yFract="-0.00054028"
                           z3="4.2111"
                           zFract="0.18951845"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.28428"
                           xFract="0.50761611"
                           y3="6.31767"
                           yFract="0.7485391"
                           z3="8.45498"
                           zFract="0.38051215"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03985"
                           xFract="-0.00472156"
                           y3="-0.00864"
                           yFract="-0.0010237"
                           z3="6.29847"
                           zFract="0.2834595"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10595"
                           xFract="0.24952014"
                           y3="0.01383"
                           yFract="0.00163863"
                           z3="8.42523"
                           zFract="0.37917327"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00449"
                           xFract="0.00053199"
                           y3="2.11837"
                           yFract="0.25099171"
                           z3="4.19326"
                           zFract="0.18871557"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.27885"
                           xFract="0.74393957"
                           y3="4.21869"
                           yFract="0.49984479"
                           z3="8.62909"
                           zFract="0.38834788"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.28063"
                           xFract="0.50718365"
                           y3="4.20676"
                           yFract="0.49843128"
                           z3="6.40017"
                           zFract="0.28803645"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.25223"
                           xFract="0.50381872"
                           y3="0.02349"
                           yFract="0.00278318"
                           z3="6.38114"
                           zFract="0.28718002"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.04065"
                           xFract="-0.00481635"
                           y3="4.26041"
                           yFract="0.50478791"
                           z3="6.18714"
                           zFract="0.27844914"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24405"
                           xFract="0.50284953"
                           y3="6.33181"
                           yFract="0.75021445"
                           z3="4.23326"
                           zFract="0.19051575"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02326"
                           xFract="-0.00275592"
                           y3="6.3894"
                           yFract="0.75703791"
                           z3="8.46469"
                           zFract="0.38094914"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1632"
                           xFract="0.25630332"
                           y3="4.23027"
                           yFract="0.50121682"
                           z3="4.23954"
                           zFract="0.19079838"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11091"
                           xFract="0.25010782"
                           y3="6.31748"
                           yFract="0.74851659"
                           z3="6.37969"
                           zFract="0.28711476"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26982"
                           xFract="0.50590284"
                           y3="2.11116"
                           yFract="0.25013744"
                           z3="8.5088"
                           zFract="0.38293429"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.19616"
                           xFract="0.26020853"
                           y3="4.21449"
                           yFract="0.49934716"
                           z3="8.51648"
                           zFract="0.38327993"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02593"
                           xFract="-0.00307227"
                           y3="2.06199"
                           yFract="0.24431161"
                           z3="8.40877"
                           zFract="0.37843249"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12279"
                           xFract="0.2515154"
                           y3="2.13281"
                           yFract="0.25270261"
                           z3="6.35197"
                           zFract="0.28586724"/>
                     <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="-0.02845"
                           xFract="-0.00337085"
                           y3="2.08672"
                           yFract="0.24724171"
                           z3="6.29831"
                           zFract="0.2834523"/>
                     <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="2.08788"
                           xFract="0.24737915"
                           y3="0.01909"
                           yFract="0.00226185"
                           z3="6.36452"
                           zFract="0.28643204"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04735"
                           xFract="0.00561019"
                           y3="0.02424"
                           yFract="0.00287204"
                           z3="4.21882"
                           zFract="0.18986589"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01847"
                           xFract="-0.00218839"
                           y3="0.00392"
                           yFract="0.00046445"
                           z3="8.45679"
                           zFract="0.38059361"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.25069194"
                           y3="2.10763"
                           yFract="0.24971919"
                           z3="4.20446"
                           zFract="0.18921962"/>
                     <atom elementType="O"
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                           xFract="0.24448223"
                           y3="2.1182"
                           yFract="0.25097156"
                           z3="8.58159"
                           zFract="0.38621017"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.05036"
                           xFract="-0.00596682"
                           y3="4.20318"
                           yFract="0.49800711"
                           z3="10.10246"
                           zFract="0.45465617"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32625"
                           xFract="0.74955569"
                           y3="2.1421"
                           yFract="0.25380332"
                           z3="6.3335"
                           zFract="0.285036"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33235"
                           xFract="0.75027844"
                           y3="4.22572"
                           yFract="0.50067773"
                           z3="4.17173"
                           zFract="0.18774662"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33419"
                           xFract="0.75049645"
                           y3="0.01225"
                           yFract="0.00145142"
                           z3="4.20833"
                           zFract="0.18939379"/>
                     <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="4.24184"
                           xFract="0.50258768"
                           y3="2.10988"
                           yFract="0.24998578"
                           z3="4.19617"
                           zFract="0.18884653"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33461"
                           xFract="0.75054621"
                           y3="6.30799"
                           yFract="0.74739218"
                           z3="6.35763"
                           zFract="0.28612196"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00397"
                           xFract="0.00047038"
                           y3="6.35522"
                           yFract="0.75298815"
                           z3="4.18049"
                           zFract="0.18814086"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34081"
                           xFract="0.75128081"
                           y3="-0.00212"
                           yFract="-0.00025118"
                           z3="8.44377"
                           zFract="0.38000765"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14669"
                           xFract="0.25434716"
                           y3="-0.00434"
                           yFract="-0.00051422"
                           z3="4.21119"
                           zFract="0.1895225"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.28391"
                           xFract="0.50757227"
                           y3="6.31769"
                           yFract="0.74854147"
                           z3="8.45693"
                           zFract="0.38059991"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03924"
                           xFract="-0.00464929"
                           y3="-0.00876"
                           yFract="-0.00103791"
                           z3="6.30125"
                           zFract="0.28358461"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10754"
                           xFract="0.24970853"
                           y3="0.01427"
                           yFract="0.00169076"
                           z3="8.42884"
                           zFract="0.37933573"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00332"
                           xFract="0.00039336"
                           y3="2.12099"
                           yFract="0.25130213"
                           z3="4.19378"
                           zFract="0.18873897"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.28064"
                           xFract="0.74415166"
                           y3="4.21937"
                           yFract="0.49992536"
                           z3="8.64201"
                           zFract="0.38892934"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.27868"
                           xFract="0.50695261"
                           y3="4.2073"
                           yFract="0.49849526"
                           z3="6.4016"
                           zFract="0.28810081"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.25279"
                           xFract="0.50388507"
                           y3="0.02435"
                           yFract="0.00288507"
                           z3="6.37732"
                           zFract="0.2870081"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03813"
                           xFract="-0.00451777"
                           y3="4.25902"
                           yFract="0.50462322"
                           z3="6.19555"
                           zFract="0.27882763"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24517"
                           xFract="0.50298223"
                           y3="6.33445"
                           yFract="0.75052725"
                           z3="4.23421"
                           zFract="0.19055851"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02488"
                           xFract="-0.00294787"
                           y3="6.39159"
                           yFract="0.75729739"
                           z3="8.47402"
                           zFract="0.38136904"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.15923"
                           xFract="0.25583294"
                           y3="4.22984"
                           yFract="0.50116588"
                           z3="4.23895"
                           zFract="0.19077183"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11054"
                           xFract="0.25006398"
                           y3="6.31616"
                           yFract="0.74836019"
                           z3="6.38357"
                           zFract="0.28728938"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.27023"
                           xFract="0.50595142"
                           y3="2.11232"
                           yFract="0.25027488"
                           z3="8.50658"
                           zFract="0.38283438"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.19973"
                           xFract="0.26063152"
                           y3="4.21474"
                           yFract="0.49937678"
                           z3="8.52749"
                           zFract="0.38377543"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02713"
                           xFract="-0.00321445"
                           y3="2.06055"
                           yFract="0.244141"
                           z3="8.41908"
                           zFract="0.37889649"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12301"
                           xFract="0.25154147"
                           y3="2.13461"
                           yFract="0.25291588"
                           z3="6.35618"
                           zFract="0.28605671"/>
                     <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="-0.02643"
                           xFract="-0.00313152"
                           y3="2.0878"
                           yFract="0.24736967"
                           z3="6.30361"
                           zFract="0.28369082"/>
                     <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="2.08546"
                           xFract="0.24709242"
                           y3="0.01914"
                           yFract="0.00226777"
                           z3="6.36663"
                           zFract="0.286527"/>
                     <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="0.04492"
                           xFract="0.00532227"
                           y3="0.02537"
                           yFract="0.00300592"
                           z3="4.21811"
                           zFract="0.18983393"/>
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                           xFract="-0.00232583"
                           y3="0.00304"
                           yFract="0.00036019"
                           z3="8.45923"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.10671"
                           yFract="0.24961019"
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                           yFract="0.25118602"
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                           zFract="0.3864586"/>
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                           xFract="0.5000"
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                           yFract="0.2587737"
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                           y3="0.0000"
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                           yFract="0.0000"
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                           xFract="0.75052251"
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                           xFract="0.75295972"
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                           yFract="0.24513744"
                           z3="8.43838"
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                           xFract="0.0000"
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                           xFract="-0.00346919"
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                           yFract="0.75389218"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.22880095"
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                           yFract="0.49908412"
                           z3="6.46071"
                           zFract="0.29076103"/>
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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.37">
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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="2.14538"
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                           yFract="0.50074408"
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                           yFract="0.00137085"
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                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.24970024"
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                           zFract="0.18879118"/>
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                           yFract="0.74725711"
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                           yFract="0.75252607"
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                           zFract="0.38001305"/>
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                           y3="-0.00401"
                           yFract="-0.00047512"
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                           y3="6.31774"
                           yFract="0.74854739"
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                           xFract="0.7500"
                           y3="2.1100"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="0.01492"
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                           y3="2.12493"
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                           y3="6.3300"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.50004502"
                           z3="8.66139"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           z3="2.10979"
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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"
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                           y3="4.20811"
                           yFract="0.49859123"
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                           xFract="0.50398223"
                           y3="0.02565"
                           yFract="0.0030391"
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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.39">
                  <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="-0.04889"
                           xFract="-0.00579265"
                           y3="4.20398"
                           yFract="0.4981019"
                           z3="10.12089"
                           zFract="0.4554856"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32728"
                           xFract="0.74967773"
                           y3="2.14501"
                           yFract="0.2541481"
                           z3="6.33825"
                           zFract="0.28524977"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33794"
                           xFract="0.75094076"
                           y3="4.22634"
                           yFract="0.50075118"
                           z3="4.17651"
                           zFract="0.18796175"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33459"
                           xFract="0.75054384"
                           y3="0.01098"
                           yFract="0.00130095"
                           z3="4.21074"
                           zFract="0.18950225"/>
                     <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="4.24225"
                           xFract="0.50263626"
                           y3="2.10862"
                           yFract="0.24983649"
                           z3="4.19603"
                           zFract="0.18884023"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33298"
                           xFract="0.75035308"
                           y3="6.30687"
                           yFract="0.74725948"
                           z3="6.36335"
                           zFract="0.28637939"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00597"
                           xFract="0.00070735"
                           y3="6.3519"
                           yFract="0.75259479"
                           z3="4.18111"
                           zFract="0.18816877"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34159"
                           xFract="0.75137322"
                           y3="-0.00133"
                           yFract="-0.00015758"
                           z3="8.44521"
                           zFract="0.38007246"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14757"
                           xFract="0.25445142"
                           y3="-0.0040"
                           yFract="-0.00047393"
                           z3="4.21195"
                           zFract="0.18955671"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.28247"
                           xFract="0.50740166"
                           y3="6.31741"
                           yFract="0.74850829"
                           z3="8.45978"
                           zFract="0.38072817"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03808"
                           xFract="-0.00451185"
                           y3="-0.00878"
                           yFract="-0.00104028"
                           z3="6.30379"
                           zFract="0.28369892"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10977"
                           xFract="0.24997275"
                           y3="0.01497"
                           yFract="0.0017737"
                           z3="8.43454"
                           zFract="0.37959226"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00232"
                           xFract="0.00027488"
                           y3="2.12419"
                           yFract="0.25168128"
                           z3="4.19396"
                           zFract="0.18874707"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.28196"
                           xFract="0.74430806"
                           y3="4.22024"
                           yFract="0.50002844"
                           z3="8.65968"
                           zFract="0.38972457"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.27692"
                           xFract="0.50674408"
                           y3="4.20855"
                           yFract="0.49864336"
                           z3="6.40266"
                           zFract="0.28814851"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.25348"
                           xFract="0.50396682"
                           y3="0.02512"
                           yFract="0.0029763"
                           z3="6.37335"
                           zFract="0.28682943"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03487"
                           xFract="-0.00413152"
                           y3="4.2570"
                           yFract="0.50438389"
                           z3="6.20584"
                           zFract="0.27929073"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24608"
                           xFract="0.50309005"
                           y3="6.33709"
                           yFract="0.75084005"
                           z3="4.23568"
                           zFract="0.19062466"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02605"
                           xFract="-0.00308649"
                           y3="6.3944"
                           yFract="0.75763033"
                           z3="8.48672"
                           zFract="0.38194059"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.15408"
                           xFract="0.25522275"
                           y3="4.22952"
                           yFract="0.50112796"
                           z3="4.23813"
                           zFract="0.19073492"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11012"
                           xFract="0.25001422"
                           y3="6.31464"
                           yFract="0.74818009"
                           z3="6.38899"
                           zFract="0.2875333"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2700"
                           xFract="0.50592417"
                           y3="2.11451"
                           yFract="0.25053436"
                           z3="8.50447"
                           zFract="0.38273942"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.20476"
                           xFract="0.26122749"
                           y3="4.21513"
                           yFract="0.49942299"
                           z3="8.54134"
                           zFract="0.38439874"/>
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                           id="a40"
                           x3="-0.0281"
                           xFract="-0.00332938"
                           y3="2.05837"
                           yFract="0.2438827"
                           z3="8.43296"
                           zFract="0.37952115"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12318"
                           xFract="0.25156161"
                           y3="2.13677"
                           yFract="0.2531718"
                           z3="6.36219"
                           zFract="0.28632718"/>
                     <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="-0.02328"
                           xFract="-0.00275829"
                           y3="2.08858"
                           yFract="0.24746209"
                           z3="6.31209"
                           zFract="0.28407246"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08201"
                           xFract="0.24668365"
                           y3="0.01943"
                           yFract="0.00230213"
                           z3="6.37031"
                           zFract="0.28669262"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04127"
                           xFract="0.00488981"
                           y3="0.02654"
                           yFract="0.00314455"
                           z3="4.2165"
                           zFract="0.18976148"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02125"
                           xFract="-0.00251777"
                           y3="0.0018"
                           yFract="0.00021327"
                           z3="8.46295"
                           zFract="0.38087084"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
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                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
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                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.04823"
                           xFract="-0.00571445"
                           y3="4.20464"
                           yFract="0.49818009"
                           z3="10.12634"
                           zFract="0.45573087"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32675"
                           xFract="0.74961493"
                           y3="2.14596"
                           yFract="0.25426066"
                           z3="6.34076"
                           zFract="0.28536274"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33854"
                           xFract="0.75101185"
                           y3="4.22673"
                           yFract="0.50079739"
                           z3="4.17941"
                           zFract="0.18809226"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33623"
                           xFract="0.75073815"
                           y3="0.00955"
                           yFract="0.00113152"
                           z3="4.21124"
                           zFract="0.18952475"/>
                     <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="4.24146"
                           xFract="0.50254265"
                           y3="2.10965"
                           yFract="0.24995853"
                           z3="4.19753"
                           zFract="0.18890774"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33247"
                           xFract="0.75029265"
                           y3="6.30641"
                           yFract="0.74720498"
                           z3="6.36553"
                           zFract="0.2864775"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00756"
                           xFract="0.00089573"
                           y3="6.35104"
                           yFract="0.75249289"
                           z3="4.18226"
                           zFract="0.18822052"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3418"
                           xFract="0.7513981"
                           y3="-0.00058"
                           yFract="-0.00006872"
                           z3="8.44807"
                           zFract="0.38020117"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14649"
                           xFract="0.25432346"
                           y3="-0.00382"
                           yFract="-0.00045261"
                           z3="4.21336"
                           zFract="0.18962016"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.28055"
                           xFract="0.50717417"
                           y3="6.31703"
                           yFract="0.74846327"
                           z3="8.4613"
                           zFract="0.38079658"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03703"
                           xFract="-0.00438744"
                           y3="-0.00858"
                           yFract="-0.00101659"
                           z3="6.30306"
                           zFract="0.28366607"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11075"
                           xFract="0.25008886"
                           y3="0.01543"
                           yFract="0.0018282"
                           z3="8.43809"
                           zFract="0.37975203"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00285"
                           xFract="0.00033768"
                           y3="2.12482"
                           yFract="0.25175592"
                           z3="4.19354"
                           zFract="0.18872817"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.28067"
                           xFract="0.74415521"
                           y3="4.22055"
                           yFract="0.50006517"
                           z3="8.66758"
                           zFract="0.39008011"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.27757"
                           xFract="0.50682109"
                           y3="4.20982"
                           yFract="0.49879384"
                           z3="6.40156"
                           zFract="0.28809901"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.25368"
                           xFract="0.50399052"
                           y3="0.02477"
                           yFract="0.00293483"
                           z3="6.37392"
                           zFract="0.28685509"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03424"
                           xFract="-0.00405687"
                           y3="4.25602"
                           yFract="0.50426777"
                           z3="6.20866"
                           zFract="0.27941764"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24548"
                           xFract="0.50301896"
                           y3="6.33655"
                           yFract="0.75077607"
                           z3="4.23657"
                           zFract="0.19066472"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02471"
                           xFract="-0.00292773"
                           y3="6.39524"
                           yFract="0.75772986"
                           z3="8.49204"
                           zFract="0.38218002"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.15256"
                           xFract="0.25504265"
                           y3="4.2298"
                           yFract="0.50116114"
                           z3="4.23789"
                           zFract="0.19072412"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10992"
                           xFract="0.24999052"
                           y3="6.31451"
                           yFract="0.74816469"
                           z3="6.39146"
                           zFract="0.28764446"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26879"
                           xFract="0.50578081"
                           y3="2.1162"
                           yFract="0.2507346"
                           z3="8.50502"
                           zFract="0.38276418"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.20679"
                           xFract="0.26146801"
                           y3="4.21544"
                           yFract="0.49945972"
                           z3="8.54529"
                           zFract="0.38457651"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02729"
                           xFract="-0.00323341"
                           y3="2.05714"
                           yFract="0.24373697"
                           z3="8.43852"
                           zFract="0.37977138"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12293"
                           xFract="0.25153199"
                           y3="2.13715"
                           yFract="0.25321682"
                           z3="6.36526"
                           zFract="0.28646535"/>
                     <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="-0.02151"
                           xFract="-0.00254858"
                           y3="2.08792"
                           yFract="0.24738389"
                           z3="6.31757"
                           zFract="0.28431908"/>
                     <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="2.08032"
                           xFract="0.24648341"
                           y3="0.01986"
                           yFract="0.00235308"
                           z3="6.37316"
                           zFract="0.28682088"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00466114"
                           y3="0.02646"
                           yFract="0.00313507"
                           z3="4.21495"
                           zFract="0.18969172"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00261019"
                           y3="0.00122"
                           yFract="0.00014455"
                           z3="8.46546"
                           zFract="0.3809838"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25100355"
                           y3="2.10534"
                           yFract="0.24944787"
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                           xFract="0.24435664"
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                           yFract="0.25151659"
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                           zFract="0.38687984"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.50202014"
                           y3="2.17672"
                           yFract="0.25790521"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00159597"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75041351"
                           y3="2.08217"
                           yFract="0.24670261"
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                           xFract="0.75359242"
                           y3="2.06046"
                           yFract="0.24413033"
                           z3="8.44819"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00304384"
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                           yFract="0.7539609"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="1.93091"
                           xFract="0.22878081"
                           y3="4.21308"
                           yFract="0.49918009"
                           z3="6.46978"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.42">
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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="0.0000"
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                           y3="4.2200"
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                           xFract="0.0000"
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                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" 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.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.04703"
                           xFract="-0.00557227"
                           y3="4.20605"
                           yFract="0.49834716"
                           z3="10.13255"
                           zFract="0.45601035"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32547"
                           xFract="0.74946327"
                           y3="2.14754"
                           yFract="0.25444787"
                           z3="6.3456"
                           zFract="0.28558056"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3388"
                           xFract="0.75104265"
                           y3="4.22749"
                           yFract="0.50088744"
                           z3="4.18507"
                           zFract="0.18834698"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33981"
                           xFract="0.75116232"
                           y3="0.00664"
                           yFract="0.00078673"
                           z3="4.21199"
                           zFract="0.18955851"/>
                     <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="4.23965"
                           xFract="0.5023282"
                           y3="2.11218"
                           yFract="0.25025829"
                           z3="4.2009"
                           zFract="0.18905941"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33176"
                           xFract="0.75020853"
                           y3="6.30562"
                           yFract="0.74711137"
                           z3="6.36947"
                           zFract="0.28665482"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01072"
                           xFract="0.00127014"
                           y3="6.34974"
                           yFract="0.75233886"
                           z3="4.18477"
                           zFract="0.18833348"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3421"
                           xFract="0.75143365"
                           y3="0.00096"
                           yFract="0.00011374"
                           z3="8.45425"
                           zFract="0.3804793"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14391"
                           xFract="0.25401777"
                           y3="-0.00349"
                           yFract="-0.00041351"
                           z3="4.21639"
                           zFract="0.18975653"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.27658"
                           xFract="0.50670379"
                           y3="6.31633"
                           yFract="0.74838033"
                           z3="8.46422"
                           zFract="0.38092799"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03489"
                           xFract="-0.00413389"
                           y3="-0.00814"
                           yFract="-0.00096445"
                           z3="6.30108"
                           zFract="0.28357696"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11254"
                           xFract="0.25030095"
                           y3="0.01634"
                           yFract="0.00193602"
                           z3="8.44501"
                           zFract="0.38006346"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00416"
                           xFract="0.00049289"
                           y3="2.12564"
                           yFract="0.25185308"
                           z3="4.19268"
                           zFract="0.18868947"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.27754"
                           xFract="0.74378436"
                           y3="4.22112"
                           yFract="0.5001327"
                           z3="8.68229"
                           zFract="0.39074212"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.27931"
                           xFract="0.50702725"
                           y3="4.21241"
                           yFract="0.49910071"
                           z3="6.3989"
                           zFract="0.2879793"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.25402"
                           xFract="0.50403081"
                           y3="0.02387"
                           yFract="0.0028282"
                           z3="6.37594"
                           zFract="0.28694599"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03352"
                           xFract="-0.00397156"
                           y3="4.25419"
                           yFract="0.50405095"
                           z3="6.2133"
                           zFract="0.27962646"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24399"
                           xFract="0.50284242"
                           y3="6.33485"
                           yFract="0.75057464"
                           z3="4.23827"
                           zFract="0.19074122"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02146"
                           xFract="-0.00254265"
                           y3="6.39659"
                           yFract="0.75788981"
                           z3="8.50172"
                           zFract="0.38261566"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.15015"
                           xFract="0.25475711"
                           y3="4.2305"
                           yFract="0.50124408"
                           z3="4.23753"
                           zFract="0.19070792"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10951"
                           xFract="0.24994194"
                           y3="6.31452"
                           yFract="0.74816588"
                           z3="6.39604"
                           zFract="0.28785059"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2662"
                           xFract="0.50547393"
                           y3="2.1195"
                           yFract="0.25112559"
                           z3="8.50661"
                           zFract="0.38283573"/>
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                           id="a39"
                           x3="2.21034"
                           xFract="0.26188863"
                           y3="4.21611"
                           yFract="0.4995391"
                           z3="8.55175"
                           zFract="0.38486724"/>
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                           id="a40"
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                           xFract="-0.00299289"
                           y3="2.05475"
                           yFract="0.24345379"
                           z3="8.44855"
                           zFract="0.38022277"/>
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                           id="a41"
                           x3="2.12231"
                           xFract="0.25145853"
                           y3="2.13763"
                           yFract="0.2532737"
                           z3="6.37113"
                           zFract="0.28672952"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="-0.00214929"
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                           yFract="0.24719787"
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                           zFract="0.28480198"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24610427"
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                           yFract="0.0024609"
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                           zFract="0.28707786"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.00309479"
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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.44">
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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="-0.00551896"
                           y3="4.20672"
                           yFract="0.49842654"
                           z3="10.13712"
                           zFract="0.45621602"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32534"
                           xFract="0.74944787"
                           y3="2.14687"
                           yFract="0.25436848"
                           z3="6.34816"
                           zFract="0.28569577"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33713"
                           xFract="0.75084479"
                           y3="4.22744"
                           yFract="0.50088152"
                           z3="4.18643"
                           zFract="0.18840819"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34053"
                           xFract="0.75124763"
                           y3="0.0064"
                           yFract="0.00075829"
                           z3="4.21292"
                           zFract="0.18960036"/>
                     <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="4.23907"
                           xFract="0.50225948"
                           y3="2.1129"
                           yFract="0.2503436"
                           z3="4.20222"
                           zFract="0.18911881"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33277"
                           xFract="0.7503282"
                           y3="6.30616"
                           yFract="0.74717536"
                           z3="6.37168"
                           zFract="0.28675428"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01077"
                           xFract="0.00127607"
                           y3="6.34987"
                           yFract="0.75235427"
                           z3="4.18606"
                           zFract="0.18839154"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34219"
                           xFract="0.75144431"
                           y3="0.00101"
                           yFract="0.00011967"
                           z3="8.45808"
                           zFract="0.38065167"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14315"
                           xFract="0.25392773"
                           y3="-0.00344"
                           yFract="-0.00040758"
                           z3="4.21772"
                           zFract="0.18981638"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.27592"
                           xFract="0.50662559"
                           y3="6.31681"
                           yFract="0.7484372"
                           z3="8.46538"
                           zFract="0.3809802"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03434"
                           xFract="-0.00406872"
                           y3="-0.00811"
                           yFract="-0.0009609"
                           z3="6.30124"
                           zFract="0.28358416"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1126"
                           xFract="0.25030806"
                           y3="0.01667"
                           yFract="0.00197512"
                           z3="8.44738"
                           zFract="0.38017012"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00455"
                           xFract="0.0005391"
                           y3="2.12564"
                           yFract="0.25185308"
                           z3="4.19324"
                           zFract="0.18871467"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.27646"
                           xFract="0.7436564"
                           y3="4.22151"
                           yFract="0.50017891"
                           z3="8.68819"
                           zFract="0.39100765"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.28048"
                           xFract="0.50716588"
                           y3="4.21309"
                           yFract="0.49918128"
                           z3="6.39727"
                           zFract="0.28790594"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.25459"
                           xFract="0.50409834"
                           y3="0.02321"
                           yFract="0.00275"
                           z3="6.37741"
                           zFract="0.28701215"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03393"
                           xFract="-0.00402014"
                           y3="4.25386"
                           yFract="0.50401185"
                           z3="6.2149"
                           zFract="0.27969847"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24315"
                           xFract="0.50274289"
                           y3="6.33373"
                           yFract="0.75044194"
                           z3="4.23863"
                           zFract="0.19075743"/>
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                           id="a35"
                           x3="-0.0197"
                           xFract="-0.00233412"
                           y3="6.39648"
                           yFract="0.75787678"
                           z3="8.50452"
                           zFract="0.38274167"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.15021"
                           xFract="0.25476422"
                           y3="4.23088"
                           yFract="0.5012891"
                           z3="4.23793"
                           zFract="0.19072592"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10882"
                           xFract="0.24986019"
                           y3="6.31489"
                           yFract="0.74820972"
                           z3="6.3974"
                           zFract="0.28791179"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26574"
                           xFract="0.50541943"
                           y3="2.12023"
                           yFract="0.25121209"
                           z3="8.50783"
                           zFract="0.38289064"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.2104"
                           xFract="0.26189573"
                           y3="4.21643"
                           yFract="0.49957701"
                           z3="8.55259"
                           zFract="0.38490504"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02391"
                           xFract="-0.00283294"
                           y3="2.05393"
                           yFract="0.24335664"
                           z3="8.45147"
                           zFract="0.38035419"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12169"
                           xFract="0.25138507"
                           y3="2.13746"
                           yFract="0.25325355"
                           z3="6.37327"
                           zFract="0.28682583"/>
                     <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="-0.01772"
                           xFract="-0.00209953"
                           y3="2.08614"
                           yFract="0.24717299"
                           z3="6.33107"
                           zFract="0.28492664"/>
                     <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="2.07646"
                           xFract="0.24602607"
                           y3="0.02085"
                           yFract="0.00247038"
                           z3="6.3809"
                           zFract="0.28716922"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a25 a81" order="S"/>
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                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
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                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
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                     <bond atomRefs2="a28 a77" order="S"/>
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                     <bond atomRefs2="a29 a59" order="S"/>
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                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
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                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.04613"
                           xFract="-0.00546564"
                           y3="4.20766"
                           yFract="0.49853791"
                           z3="10.13982"
                           zFract="0.45633753"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32528"
                           xFract="0.74944076"
                           y3="2.14578"
                           yFract="0.25423934"
                           z3="6.35148"
                           zFract="0.28584518"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3350"
                           xFract="0.75059242"
                           y3="4.22732"
                           yFract="0.5008673"
                           z3="4.18781"
                           zFract="0.1884703"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34106"
                           xFract="0.75131043"
                           y3="0.0064"
                           yFract="0.00075829"
                           z3="4.21423"
                           zFract="0.18965932"/>
                     <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="4.23843"
                           xFract="0.50218365"
                           y3="2.11355"
                           yFract="0.25042062"
                           z3="4.20374"
                           zFract="0.18918722"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33409"
                           xFract="0.7504846"
                           y3="6.30695"
                           yFract="0.74726896"
                           z3="6.37457"
                           zFract="0.28688434"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01047"
                           xFract="0.00124052"
                           y3="6.35007"
                           yFract="0.75237796"
                           z3="4.18757"
                           zFract="0.1884595"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34233"
                           xFract="0.7514609"
                           y3="0.00091"
                           yFract="0.00010782"
                           z3="8.46303"
                           zFract="0.38087444"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14242"
                           xFract="0.25384123"
                           y3="-0.00335"
                           yFract="-0.00039692"
                           z3="4.21924"
                           zFract="0.18988479"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.27547"
                           xFract="0.50657227"
                           y3="6.31757"
                           yFract="0.74852725"
                           z3="8.46681"
                           zFract="0.38104455"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03386"
                           xFract="-0.00401185"
                           y3="-0.00813"
                           yFract="-0.00096327"
                           z3="6.30186"
                           zFract="0.28361206"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11257"
                           xFract="0.2503045"
                           y3="0.01704"
                           yFract="0.00201896"
                           z3="8.45013"
                           zFract="0.38029388"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00491"
                           xFract="0.00058175"
                           y3="2.12564"
                           yFract="0.25185308"
                           z3="4.19411"
                           zFract="0.18875383"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.27535"
                           xFract="0.74352488"
                           y3="4.22205"
                           yFract="0.50024289"
                           z3="8.69531"
                           zFract="0.39132808"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.28196"
                           xFract="0.50734123"
                           y3="4.21381"
                           yFract="0.49926659"
                           z3="6.39537"
                           zFract="0.28782043"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.25542"
                           xFract="0.50419668"
                           y3="0.02236"
                           yFract="0.00264929"
                           z3="6.3791"
                           zFract="0.28708821"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03436"
                           xFract="-0.00407109"
                           y3="4.25355"
                           yFract="0.50397512"
                           z3="6.2167"
                           zFract="0.27977948"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24216"
                           xFract="0.50262559"
                           y3="6.33245"
                           yFract="0.75029028"
                           z3="4.23902"
                           zFract="0.19077498"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01772"
                           xFract="-0.00209953"
                           y3="6.39626"
                           yFract="0.75785071"
                           z3="8.50762"
                           zFract="0.38288119"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.15041"
                           xFract="0.25478791"
                           y3="4.2313"
                           yFract="0.50133886"
                           z3="4.23852"
                           zFract="0.19075248"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10791"
                           xFract="0.24975237"
                           y3="6.31537"
                           yFract="0.74826659"
                           z3="6.3989"
                           zFract="0.2879793"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2654"
                           xFract="0.50537915"
                           y3="2.1210"
                           yFract="0.25130332"
                           z3="8.5094"
                           zFract="0.3829613"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.21041"
                           xFract="0.26189692"
                           y3="4.21685"
                           yFract="0.49962678"
                           z3="8.55327"
                           zFract="0.38493564"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02238"
                           xFract="-0.00265166"
                           y3="2.05298"
                           yFract="0.24324408"
                           z3="8.45468"
                           zFract="0.38049865"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12093"
                           xFract="0.25129502"
                           y3="2.13724"
                           yFract="0.25322749"
                           z3="6.3757"
                           zFract="0.28693519"/>
                     <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="-0.01747"
                           xFract="-0.00206991"
                           y3="2.08603"
                           yFract="0.24715995"
                           z3="6.33396"
                           zFract="0.28505671"/>
                     <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="2.07582"
                           xFract="0.24595024"
                           y3="0.02091"
                           yFract="0.00247749"
                           z3="6.38326"
                           zFract="0.28727543"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00428081"
                           y3="0.02566"
                           yFract="0.00304028"
                           z3="4.21188"
                           zFract="0.18955356"/>
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                           xFract="-0.00280806"
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                           yFract="0.00001303"
                           z3="8.47838"
                           zFract="0.38156526"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25086374"
                           y3="2.10666"
                           yFract="0.24960427"
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                           zFract="0.18941539"/>
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                           xFract="0.24462678"
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                           yFract="0.25166943"
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                           zFract="0.38733618"/>
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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="0.50149052"
                           y3="2.17205"
                           yFract="0.2573519"
                           z3="6.35822"
                           zFract="0.28614851"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7526327"
                           y3="0.00319"
                           yFract="0.00037796"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50019787"
                           y3="0.01297"
                           yFract="0.00153673"
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                           xFract="0.50211374"
                           y3="-0.0008"
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                           zFract="0.38336949"/>
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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="6.33329"
                           xFract="0.75038981"
                           y3="2.08593"
                           yFract="0.2471481"
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                           zFract="0.18938974"/>
                     <atom elementType="O"
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                           x3="6.36149"
                           xFract="0.75373104"
                           y3="2.05119"
                           yFract="0.24303199"
                           z3="8.46389"
                           zFract="0.38091314"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.04549"
                           xFract="-0.00538981"
                           y3="4.20956"
                           yFract="0.49876303"
                           z3="10.13936"
                           zFract="0.45631683"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32533"
                           xFract="0.74944668"
                           y3="2.14334"
                           yFract="0.25395024"
                           z3="6.35781"
                           zFract="0.28613006"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33102"
                           xFract="0.75012085"
                           y3="4.22699"
                           yFract="0.5008282"
                           z3="4.18978"
                           zFract="0.18855896"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34137"
                           xFract="0.75134716"
                           y3="0.00692"
                           yFract="0.00081991"
                           z3="4.21691"
                           zFract="0.18977993"/>
                     <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="4.23739"
                           xFract="0.50206043"
                           y3="2.11433"
                           yFract="0.25051303"
                           z3="4.20627"
                           zFract="0.18930108"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33659"
                           xFract="0.75078081"
                           y3="6.30863"
                           yFract="0.74746801"
                           z3="6.38012"
                           zFract="0.28713411"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00929"
                           xFract="0.00110071"
                           y3="6.35047"
                           yFract="0.75242536"
                           z3="4.19013"
                           zFract="0.18857471"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34266"
                           xFract="0.7515"
                           y3="0.00044"
                           yFract="0.00005213"
                           z3="8.47239"
                           zFract="0.38129568"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14151"
                           xFract="0.25373341"
                           y3="-0.00318"
                           yFract="-0.00037678"
                           z3="4.22177"
                           zFract="0.18999865"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.27533"
                           xFract="0.50655569"
                           y3="6.31923"
                           yFract="0.74872393"
                           z3="8.46937"
                           zFract="0.38115977"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03333"
                           xFract="-0.00394905"
                           y3="-0.00829"
                           yFract="-0.00098223"
                           z3="6.30376"
                           zFract="0.28369757"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11233"
                           xFract="0.25027607"
                           y3="0.01761"
                           yFract="0.00208649"
                           z3="8.45478"
                           zFract="0.38050315"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00532"
                           xFract="0.00063033"
                           y3="2.12564"
                           yFract="0.25185308"
                           z3="4.19604"
                           zFract="0.18884068"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.27375"
                           xFract="0.74333531"
                           y3="4.22312"
                           yFract="0.50036967"
                           z3="8.70791"
                           zFract="0.39189514"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.28469"
                           xFract="0.50766469"
                           y3="4.21489"
                           yFract="0.49939455"
                           z3="6.39213"
                           zFract="0.28767462"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.25716"
                           xFract="0.50440284"
                           y3="0.0208"
                           yFract="0.00246445"
                           z3="6.38195"
                           zFract="0.28721647"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03498"
                           xFract="-0.00414455"
                           y3="4.25316"
                           yFract="0.50392891"
                           z3="6.21967"
                           zFract="0.27991314"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24043"
                           xFract="0.50242062"
                           y3="6.33035"
                           yFract="0.75004147"
                           z3="4.23962"
                           zFract="0.19080198"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01449"
                           xFract="-0.00171682"
                           y3="6.39574"
                           yFract="0.7577891"
                           z3="8.5126"
                           zFract="0.38310531"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.15097"
                           xFract="0.25485427"
                           y3="4.23199"
                           yFract="0.50142062"
                           z3="4.23978"
                           zFract="0.19080918"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10619"
                           xFract="0.24954858"
                           y3="6.31628"
                           yFract="0.74837441"
                           z3="6.40129"
                           zFract="0.28808686"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26521"
                           xFract="0.50535664"
                           y3="2.12215"
                           yFract="0.25143957"
                           z3="8.5124"
                           zFract="0.38309631"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.2103"
                           xFract="0.26188389"
                           y3="4.21763"
                           yFract="0.49971919"
                           z3="8.55384"
                           zFract="0.3849613"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0199"
                           xFract="-0.00235782"
                           y3="2.05139"
                           yFract="0.24305569"
                           z3="8.45979"
                           zFract="0.38072862"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11956"
                           xFract="0.2511327"
                           y3="2.13678"
                           yFract="0.25317299"
                           z3="6.37972"
                           zFract="0.28711611"/>
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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="-0.01752"
                           xFract="-0.00207583"
                           y3="2.08607"
                           yFract="0.24716469"
                           z3="6.33822"
                           zFract="0.28524842"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07503"
                           xFract="0.24585664"
                           y3="0.02092"
                           yFract="0.00247867"
                           z3="6.38725"
                           zFract="0.287455"/>
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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="0.03765"
                           xFract="0.0044609"
                           y3="0.02526"
                           yFract="0.00299289"
                           z3="4.21316"
                           zFract="0.18961116"/>
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                           xFract="-0.0027737"
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                           yFract="0.00003318"
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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.49">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="-0.0053673"
                           y3="4.21036"
                           yFract="0.49885782"
                           z3="10.14106"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.32533"
                           xFract="0.74944668"
                           y3="2.14223"
                           yFract="0.25381872"
                           z3="6.36078"
                           zFract="0.28626373"/>
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                           id="a4"
                           x3="6.33006"
                           xFract="0.75000711"
                           y3="4.22688"
                           yFract="0.50081517"
                           z3="4.19027"
                           zFract="0.18858101"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.34077"
                           xFract="0.75127607"
                           y3="0.00753"
                           yFract="0.00089218"
                           z3="4.21824"
                           zFract="0.18983978"/>
                     <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="4.23707"
                           xFract="0.50202251"
                           y3="2.11405"
                           yFract="0.25047986"
                           z3="4.20696"
                           zFract="0.18933213"/>
                     <atom elementType="Ni"
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                           x3="6.33709"
                           xFract="0.75084005"
                           y3="6.30931"
                           yFract="0.74754858"
                           z3="6.38276"
                           zFract="0.28725293"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00847"
                           xFract="0.00100355"
                           y3="6.35043"
                           yFract="0.75242062"
                           z3="4.19064"
                           zFract="0.18859766"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34277"
                           xFract="0.75151303"
                           y3="0.00012"
                           yFract="0.00001422"
                           z3="8.4769"
                           zFract="0.38149865"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14165"
                           xFract="0.25375"
                           y3="-0.0031"
                           yFract="-0.0003673"
                           z3="4.22236"
                           zFract="0.1900252"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.27575"
                           xFract="0.50660545"
                           y3="6.32004"
                           yFract="0.74881991"
                           z3="8.47053"
                           zFract="0.38121197"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03355"
                           xFract="-0.00397512"
                           y3="-0.00848"
                           yFract="-0.00100474"
                           z3="6.30547"
                           zFract="0.28377453"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11237"
                           xFract="0.25028081"
                           y3="0.01767"
                           yFract="0.0020936"
                           z3="8.45652"
                           zFract="0.38058146"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00516"
                           xFract="0.00061137"
                           y3="2.12583"
                           yFract="0.25187559"
                           z3="4.1969"
                           zFract="0.18887939"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.27379"
                           xFract="0.74334005"
                           y3="4.22367"
                           yFract="0.50043483"
                           z3="8.71311"
                           zFract="0.39212916"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="4.28578"
                           xFract="0.50779384"
                           y3="4.21519"
                           yFract="0.49943009"
                           z3="6.39148"
                           zFract="0.28764536"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.25802"
                           xFract="0.50450474"
                           y3="0.02025"
                           yFract="0.00239929"
                           z3="6.38246"
                           zFract="0.28723942"/>
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                           x3="-0.03458"
                           xFract="-0.00409716"
                           y3="4.25307"
                           yFract="0.50391825"
                           z3="6.22049"
                           zFract="0.27995005"/>
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                           x3="4.23992"
                           xFract="0.50236019"
                           y3="6.33012"
                           yFract="0.75001422"
                           z3="4.23988"
                           zFract="0.19081368"/>
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                           id="a35"
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                           xFract="-0.00165284"
                           y3="6.39549"
                           yFract="0.75775948"
                           z3="8.51439"
                           zFract="0.38318587"/>
                     <atom elementType="Zn"
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                           x3="2.15098"
                           xFract="0.25485545"
                           y3="4.23216"
                           yFract="0.50144076"
                           z3="4.24037"
                           zFract="0.19083573"/>
                     <atom elementType="Zn"
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                           xFract="0.24949171"
                           y3="6.31653"
                           yFract="0.74840403"
                           z3="6.40198"
                           zFract="0.28811791"/>
                     <atom elementType="Zn"
                           id="a38"
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                           xFract="0.505391"
                           y3="2.12259"
                           yFract="0.25149171"
                           z3="8.51371"
                           zFract="0.38315527"/>
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                           x3="2.2110"
                           xFract="0.26196682"
                           y3="4.21798"
                           yFract="0.49976066"
                           z3="8.55391"
                           zFract="0.38496445"/>
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                           xFract="-0.00232938"
                           y3="2.0510"
                           yFract="0.24300948"
                           z3="8.46145"
                           zFract="0.38080333"/>
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                           x3="2.11932"
                           xFract="0.25110427"
                           y3="2.13665"
                           yFract="0.25315758"
                           z3="6.38087"
                           zFract="0.28716787"/>
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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="-0.01786"
                           xFract="-0.00211611"
                           y3="2.08627"
                           yFract="0.24718839"
                           z3="6.33946"
                           zFract="0.28530423"/>
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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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                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
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                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
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                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
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                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
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                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.04445"
                           xFract="-0.00526659"
                           y3="4.21387"
                           yFract="0.4992737"
                           z3="10.14856"
                           zFract="0.45673087"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32534"
                           xFract="0.74944787"
                           y3="2.13731"
                           yFract="0.25323578"
                           z3="6.37383"
                           zFract="0.28685104"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32587"
                           xFract="0.74951066"
                           y3="4.22643"
                           yFract="0.50076185"
                           z3="4.19243"
                           zFract="0.18867822"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33812"
                           xFract="0.75096209"
                           y3="0.01021"
                           yFract="0.00120972"
                           z3="4.2241"
                           zFract="0.19010351"/>
                     <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="4.23564"
                           xFract="0.50185308"
                           y3="2.11279"
                           yFract="0.25033057"
                           z3="4.21002"
                           zFract="0.18946985"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33926"
                           xFract="0.75109716"
                           y3="6.3123"
                           yFract="0.74790284"
                           z3="6.39433"
                           zFract="0.28777363"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00489"
                           xFract="0.00057938"
                           y3="6.35027"
                           yFract="0.75240166"
                           z3="4.19285"
                           zFract="0.18869712"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34325"
                           xFract="0.75156991"
                           y3="-0.00129"
                           yFract="-0.00015284"
                           z3="8.49675"
                           zFract="0.38239199"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14224"
                           xFract="0.25381991"
                           y3="-0.00273"
                           yFract="-0.00032346"
                           z3="4.22495"
                           zFract="0.19014176"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2776"
                           xFract="0.50682464"
                           y3="6.32361"
                           yFract="0.74924289"
                           z3="8.47561"
                           zFract="0.38144059"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03452"
                           xFract="-0.00409005"
                           y3="-0.00934"
                           yFract="-0.00110664"
                           z3="6.31297"
                           zFract="0.28411206"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11256"
                           xFract="0.25030332"
                           y3="0.0179"
                           yFract="0.00212085"
                           z3="8.46418"
                           zFract="0.38092619"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00443"
                           xFract="0.00052488"
                           y3="2.12667"
                           yFract="0.25197512"
                           z3="4.20067"
                           zFract="0.18904905"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.27398"
                           xFract="0.74336256"
                           y3="4.22609"
                           yFract="0.50072156"
                           z3="8.73599"
                           zFract="0.39315887"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2906"
                           xFract="0.50836493"
                           y3="4.21648"
                           yFract="0.49958294"
                           z3="6.38859"
                           zFract="0.2875153"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26179"
                           xFract="0.50495142"
                           y3="0.0178"
                           yFract="0.002109"
                           z3="6.38469"
                           zFract="0.28733978"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03284"
                           xFract="-0.003891"
                           y3="4.25269"
                           yFract="0.50387322"
                           z3="6.22411"
                           zFract="0.28011296"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23771"
                           xFract="0.50209834"
                           y3="6.32909"
                           yFract="0.74989218"
                           z3="4.2410"
                           zFract="0.19086409"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01156"
                           xFract="-0.00136967"
                           y3="6.39441"
                           yFract="0.75763152"
                           z3="8.52226"
                           zFract="0.38354005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.15106"
                           xFract="0.25486493"
                           y3="4.23289"
                           yFract="0.50152725"
                           z3="4.24294"
                           zFract="0.1909514"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10363"
                           xFract="0.24924526"
                           y3="6.31766"
                           yFract="0.74853791"
                           z3="6.40498"
                           zFract="0.28825293"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26678"
                           xFract="0.50554265"
                           y3="2.12452"
                           yFract="0.25172038"
                           z3="8.5195"
                           zFract="0.38341584"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.21407"
                           xFract="0.26233057"
                           y3="4.21954"
                           yFract="0.4999455"
                           z3="8.55426"
                           zFract="0.3849802"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0186"
                           xFract="-0.00220379"
                           y3="2.04928"
                           yFract="0.24280569"
                           z3="8.46876"
                           zFract="0.38113231"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11826"
                           xFract="0.25097867"
                           y3="2.1361"
                           yFract="0.25309242"
                           z3="6.38591"
                           zFract="0.28739469"/>
                     <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="-0.01933"
                           xFract="-0.00229028"
                           y3="2.08717"
                           yFract="0.24729502"
                           z3="6.34492"
                           zFract="0.28554995"/>
                     <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="2.07481"
                           xFract="0.24583057"
                           y3="0.02108"
                           yFract="0.00249763"
                           z3="6.39568"
                           zFract="0.28783438"/>
                     <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="0.04345"
                           xFract="0.0051481"
                           y3="0.02499"
                           yFract="0.0029609"
                           z3="4.22149"
                           zFract="0.18998605"/>
                     <atom elementType="O"
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                           xFract="-0.0026872"
                           y3="0.00092"
                           yFract="0.000109"
                           z3="8.50769"
                           zFract="0.38288434"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24983886"
                           y3="2.11319"
                           yFract="0.25037796"
                           z3="4.21445"
                           zFract="0.18966922"/>
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                           xFract="0.24556991"
                           y3="2.12558"
                           yFract="0.25184597"
                           z3="8.63041"
                           zFract="0.38840729"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22964"
                           xFract="0.50114218"
                           y3="2.17017"
                           yFract="0.25712915"
                           z3="6.36767"
                           zFract="0.28657381"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75269431"
                           y3="0.0045"
                           yFract="0.00053318"
                           z3="6.26278"
                           zFract="0.28185329"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49978081"
                           y3="0.01258"
                           yFract="0.00149052"
                           z3="4.28489"
                           zFract="0.19283933"/>
                     <atom elementType="O"
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                           xFract="0.50361848"
                           y3="0.00529"
                           yFract="0.00062678"
                           z3="8.52617"
                           zFract="0.38371602"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33644"
                           xFract="0.75076303"
                           y3="2.08634"
                           yFract="0.24719668"
                           z3="4.21775"
                           zFract="0.18981773"/>
                     <atom elementType="O"
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                           x3="6.3548"
                           xFract="0.75293839"
                           y3="2.03649"
                           yFract="0.24129028"
                           z3="8.48832"
                           zFract="0.3820126"/>
                     <atom elementType="O"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a53" 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.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.04433"
                           xFract="-0.00525237"
                           y3="4.21581"
                           yFract="0.49950355"
                           z3="10.1487"
                           zFract="0.45673717"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32519"
                           xFract="0.74943009"
                           y3="2.13526"
                           yFract="0.25299289"
                           z3="6.38044"
                           zFract="0.28714851"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32464"
                           xFract="0.74936493"
                           y3="4.22627"
                           yFract="0.50074289"
                           z3="4.19363"
                           zFract="0.18873222"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33663"
                           xFract="0.75078555"
                           y3="0.01148"
                           yFract="0.00136019"
                           z3="4.22729"
                           zFract="0.19024707"/>
                     <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="4.23502"
                           xFract="0.50177962"
                           y3="2.11203"
                           yFract="0.25024052"
                           z3="4.21125"
                           zFract="0.1895252"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33966"
                           xFract="0.75114455"
                           y3="6.31351"
                           yFract="0.74804621"
                           z3="6.4003"
                           zFract="0.2880423"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00318"
                           xFract="0.00037678"
                           y3="6.35009"
                           yFract="0.75238033"
                           z3="4.19359"
                           zFract="0.18873042"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34347"
                           xFract="0.75159597"
                           y3="-0.00186"
                           yFract="-0.00022038"
                           z3="8.50799"
                           zFract="0.38289784"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14265"
                           xFract="0.25386848"
                           y3="-0.00252"
                           yFract="-0.00029858"
                           z3="4.22592"
                           zFract="0.19018542"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.27853"
                           xFract="0.50693483"
                           y3="6.32534"
                           yFract="0.74944787"
                           z3="8.47831"
                           zFract="0.38156211"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03529"
                           xFract="-0.00418128"
                           y3="-0.00986"
                           yFract="-0.00116825"
                           z3="6.31715"
                           zFract="0.28430018"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11307"
                           xFract="0.25036374"
                           y3="0.01794"
                           yFract="0.00212559"
                           z3="8.46808"
                           zFract="0.38110171"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00389"
                           xFract="0.0004609"
                           y3="2.1271"
                           yFract="0.25202607"
                           z3="4.20244"
                           zFract="0.18912871"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.2744"
                           xFract="0.74341232"
                           y3="4.22736"
                           yFract="0.50087204"
                           z3="8.74772"
                           zFract="0.39368677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.29299"
                           xFract="0.5086481"
                           y3="4.21711"
                           yFract="0.49965758"
                           z3="6.38786"
                           zFract="0.28748245"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26358"
                           xFract="0.50516351"
                           y3="0.01679"
                           yFract="0.00198934"
                           z3="6.3854"
                           zFract="0.28737174"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03181"
                           xFract="-0.00376896"
                           y3="4.25253"
                           yFract="0.50385427"
                           z3="6.22561"
                           zFract="0.28018047"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23681"
                           xFract="0.50199171"
                           y3="6.32911"
                           yFract="0.74989455"
                           z3="4.2416"
                           zFract="0.19089109"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01092"
                           xFract="-0.00129384"
                           y3="6.39395"
                           yFract="0.75757701"
                           z3="8.52621"
                           zFract="0.38371782"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.15079"
                           xFract="0.25483294"
                           y3="4.23319"
                           yFract="0.5015628"
                           z3="4.24409"
                           zFract="0.19100315"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10296"
                           xFract="0.24916588"
                           y3="6.31811"
                           yFract="0.74859123"
                           z3="6.40643"
                           zFract="0.28831818"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26747"
                           xFract="0.50562441"
                           y3="2.12561"
                           yFract="0.25184953"
                           z3="8.52243"
                           zFract="0.3835477"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.21677"
                           xFract="0.26265047"
                           y3="4.22036"
                           yFract="0.50004265"
                           z3="8.5547"
                           zFract="0.3850"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01853"
                           xFract="-0.0021955"
                           y3="2.04871"
                           yFract="0.24273815"
                           z3="8.47219"
                           zFract="0.38128668"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11814"
                           xFract="0.25096445"
                           y3="2.13591"
                           yFract="0.25306991"
                           z3="6.38803"
                           zFract="0.2874901"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.02016"
                           xFract="-0.00238863"
                           y3="2.0875"
                           yFract="0.24733412"
                           z3="6.34807"
                           zFract="0.28569172"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07481"
                           xFract="0.24583057"
                           y3="0.0213"
                           yFract="0.0025237"
                           z3="6.39956"
                           zFract="0.288009"/>
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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="0.0456"
                           xFract="0.00540284"
                           y3="0.02487"
                           yFract="0.00294668"
                           z3="4.22544"
                           zFract="0.19016382"/>
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                           id="a48"
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                           xFract="-0.00276896"
                           y3="0.00113"
                           yFract="0.00013389"
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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>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
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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="-0.00523104"
                           y3="4.21874"
                           yFract="0.49985071"
                           z3="10.14891"
                           zFract="0.45674662"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.32496"
                           xFract="0.74940284"
                           y3="2.13218"
                           yFract="0.25262796"
                           z3="6.39036"
                           zFract="0.28759496"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32281"
                           xFract="0.7491481"
                           y3="4.22604"
                           yFract="0.50071564"
                           z3="4.19543"
                           zFract="0.18881323"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.75052133"
                           y3="0.01339"
                           yFract="0.00158649"
                           z3="4.23207"
                           zFract="0.1904622"/>
                     <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="4.23408"
                           xFract="0.50166825"
                           y3="2.1109"
                           yFract="0.25010664"
                           z3="4.2131"
                           zFract="0.18960846"/>
                     <atom elementType="Ni"
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                           x3="6.34025"
                           xFract="0.75121445"
                           y3="6.31531"
                           yFract="0.74825948"
                           z3="6.40926"
                           zFract="0.28844554"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00062"
                           xFract="0.00007346"
                           y3="6.34981"
                           yFract="0.75234716"
                           z3="4.19469"
                           zFract="0.18877993"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34381"
                           xFract="0.75163626"
                           y3="-0.00271"
                           yFract="-0.00032109"
                           z3="8.52485"
                           zFract="0.38365662"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14326"
                           xFract="0.25394076"
                           y3="-0.00219"
                           yFract="-0.00025948"
                           z3="4.22738"
                           zFract="0.19025113"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.27993"
                           xFract="0.50710071"
                           y3="6.32794"
                           yFract="0.74975592"
                           z3="8.48236"
                           zFract="0.38174437"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03643"
                           xFract="-0.00431635"
                           y3="-0.01065"
                           yFract="-0.00126185"
                           z3="6.32341"
                           zFract="0.28458191"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11385"
                           xFract="0.25045616"
                           y3="0.0180"
                           yFract="0.0021327"
                           z3="8.47394"
                           zFract="0.38136544"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00309"
                           xFract="0.00036611"
                           y3="2.12776"
                           yFract="0.25210427"
                           z3="4.2051"
                           zFract="0.18924842"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.27503"
                           xFract="0.74348697"
                           y3="4.22928"
                           yFract="0.50109953"
                           z3="8.76531"
                           zFract="0.3944784"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.29657"
                           xFract="0.50907227"
                           y3="4.21806"
                           yFract="0.49977014"
                           z3="6.38678"
                           zFract="0.28743384"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26627"
                           xFract="0.50548223"
                           y3="0.01526"
                           yFract="0.00180806"
                           z3="6.38648"
                           zFract="0.28742034"/>
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                           x3="-0.03028"
                           xFract="-0.00358768"
                           y3="4.25229"
                           yFract="0.50382583"
                           z3="6.22786"
                           zFract="0.28028173"/>
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                           xFract="0.50183057"
                           y3="6.32913"
                           yFract="0.74989692"
                           z3="4.24249"
                           zFract="0.19093114"/>
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                           xFract="-0.00117773"
                           y3="6.39325"
                           yFract="0.75749408"
                           z3="8.53214"
                           zFract="0.3839847"/>
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                           x3="2.15039"
                           xFract="0.25478555"
                           y3="4.23363"
                           yFract="0.50161493"
                           z3="4.2458"
                           zFract="0.19108011"/>
                     <atom elementType="Zn"
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                           x3="2.10195"
                           xFract="0.24904621"
                           y3="6.31878"
                           yFract="0.74867062"
                           z3="6.4086"
                           zFract="0.28841584"/>
                     <atom elementType="Zn"
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                           x3="4.26852"
                           xFract="0.50574882"
                           y3="2.12724"
                           yFract="0.25204265"
                           z3="8.52682"
                           zFract="0.38374527"/>
                     <atom elementType="Zn"
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                           xFract="0.26313152"
                           y3="4.22159"
                           yFract="0.50018839"
                           z3="8.55537"
                           zFract="0.38503015"/>
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                           x3="-0.01844"
                           xFract="-0.00218483"
                           y3="2.04784"
                           yFract="0.24263507"
                           z3="8.47733"
                           zFract="0.381518"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11796"
                           xFract="0.25094313"
                           y3="2.13562"
                           yFract="0.25303555"
                           z3="6.3912"
                           zFract="0.28763276"/>
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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="-0.0214"
                           xFract="-0.00253555"
                           y3="2.08798"
                           yFract="0.247391"
                           z3="6.35279"
                           zFract="0.28590414"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a24 a79" order="S"/>
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                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
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                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
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                     <bond atomRefs2="a28 a52" order="S"/>
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                     <bond atomRefs2="a29 a76" order="S"/>
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                     <bond atomRefs2="a30 a67" order="S"/>
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                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
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                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a53" 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.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.04394"
                           xFract="-0.00520616"
                           y3="4.2222"
                           yFract="0.50026066"
                           z3="10.14915"
                           zFract="0.45675743"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32469"
                           xFract="0.74937085"
                           y3="2.12853"
                           yFract="0.2521955"
                           z3="6.40212"
                           zFract="0.28812421"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32063"
                           xFract="0.74888981"
                           y3="4.22576"
                           yFract="0.50068246"
                           z3="4.19756"
                           zFract="0.18890909"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33176"
                           xFract="0.75020853"
                           y3="0.01566"
                           yFract="0.00185545"
                           z3="4.23774"
                           zFract="0.19071737"/>
                     <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="4.23297"
                           xFract="0.50153673"
                           y3="2.10955"
                           yFract="0.24994668"
                           z3="4.2153"
                           zFract="0.18970747"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34095"
                           xFract="0.75129739"
                           y3="6.31745"
                           yFract="0.74851303"
                           z3="6.41988"
                           zFract="0.28892349"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00241"
                           xFract="-0.00028555"
                           y3="6.34948"
                           yFract="0.75230806"
                           z3="4.1960"
                           zFract="0.18883888"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3442"
                           xFract="0.75168246"
                           y3="-0.00372"
                           yFract="-0.00044076"
                           z3="8.54484"
                           zFract="0.38455626"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14399"
                           xFract="0.25402725"
                           y3="-0.00181"
                           yFract="-0.00021445"
                           z3="4.22911"
                           zFract="0.19032898"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.28159"
                           xFract="0.50729739"
                           y3="6.33102"
                           yFract="0.75012085"
                           z3="8.48717"
                           zFract="0.38196085"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03779"
                           xFract="-0.00447749"
                           y3="-0.01158"
                           yFract="-0.00137204"
                           z3="6.33083"
                           zFract="0.28491584"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11478"
                           xFract="0.25056635"
                           y3="0.01808"
                           yFract="0.00214218"
                           z3="8.48089"
                           zFract="0.38167822"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00213"
                           xFract="0.00025237"
                           y3="2.12854"
                           yFract="0.25219668"
                           z3="4.20824"
                           zFract="0.18938974"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.27577"
                           xFract="0.74357464"
                           y3="4.23155"
                           yFract="0.50136848"
                           z3="8.78617"
                           zFract="0.39541719"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.30081"
                           xFract="0.50957464"
                           y3="4.21919"
                           yFract="0.49990403"
                           z3="6.38549"
                           zFract="0.28737579"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26946"
                           xFract="0.50586019"
                           y3="0.01346"
                           yFract="0.00159479"
                           z3="6.38776"
                           zFract="0.28747795"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.02845"
                           xFract="-0.00337085"
                           y3="4.2520"
                           yFract="0.50379147"
                           z3="6.23053"
                           zFract="0.28040189"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23384"
                           xFract="0.50163981"
                           y3="6.32915"
                           yFract="0.74989929"
                           z3="4.24355"
                           zFract="0.19097885"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00879"
                           xFract="-0.00104147"
                           y3="6.39244"
                           yFract="0.7573981"
                           z3="8.53917"
                           zFract="0.38430108"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14991"
                           xFract="0.25472867"
                           y3="4.23416"
                           yFract="0.50167773"
                           z3="4.24784"
                           zFract="0.19117192"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10076"
                           xFract="0.24890521"
                           y3="6.31957"
                           yFract="0.74876422"
                           z3="6.41118"
                           zFract="0.28853195"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26975"
                           xFract="0.50589455"
                           y3="2.12917"
                           yFract="0.25227133"
                           z3="8.53203"
                           zFract="0.38397975"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.22565"
                           xFract="0.26370261"
                           y3="4.22305"
                           yFract="0.50036137"
                           z3="8.55615"
                           zFract="0.38506526"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01832"
                           xFract="-0.00217062"
                           y3="2.04682"
                           yFract="0.24251422"
                           z3="8.48342"
                           zFract="0.38179208"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11774"
                           xFract="0.25091706"
                           y3="2.13528"
                           yFract="0.25299526"
                           z3="6.39496"
                           zFract="0.28780198"/>
                     <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="-0.02287"
                           xFract="-0.00270972"
                           y3="2.08856"
                           yFract="0.24745972"
                           z3="6.35839"
                           zFract="0.28615617"/>
                     <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="2.07481"
                           xFract="0.24583057"
                           y3="0.02204"
                           yFract="0.00261137"
                           z3="6.4123"
                           zFract="0.28858236"/>
                     <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="0.05265"
                           xFract="0.00623815"
                           y3="0.02445"
                           yFract="0.00289692"
                           z3="4.23837"
                           zFract="0.19074572"/>
                     <atom elementType="O"
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                           xFract="-0.00303791"
                           y3="0.00179"
                           yFract="0.00021209"
                           z3="8.54384"
                           zFract="0.38451125"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24886848"
                           y3="2.12001"
                           yFract="0.25118602"
                           z3="4.22532"
                           zFract="0.19015842"/>
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                           xFract="0.24655095"
                           y3="2.12875"
                           yFract="0.25222156"
                           z3="8.66235"
                           zFract="0.38984473"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5008673"
                           y3="2.16698"
                           yFract="0.25675118"
                           z3="6.3804"
                           zFract="0.28714671"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75258294"
                           y3="0.00521"
                           yFract="0.0006173"
                           z3="6.25793"
                           zFract="0.28163501"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49933294"
                           y3="0.01285"
                           yFract="0.00152251"
                           z3="4.28133"
                           zFract="0.19267912"/>
                     <atom elementType="O"
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                           x3="4.2698"
                           xFract="0.50590047"
                           y3="0.01137"
                           yFract="0.00134716"
                           z3="8.5390"
                           zFract="0.38429343"/>
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                           id="a59"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.3391"
                           xFract="0.7510782"
                           y3="2.08732"
                           yFract="0.2473128"
                           z3="4.23073"
                           zFract="0.19040189"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.3516"
                           xFract="0.75255924"
                           y3="2.01234"
                           yFract="0.23842891"
                           z3="8.51711"
                           zFract="0.38330828"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.04405"
                           xFract="-0.00521919"
                           y3="4.22849"
                           yFract="0.50100592"
                           z3="10.15302"
                           zFract="0.45693159"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32343"
                           xFract="0.74922156"
                           y3="2.12452"
                           yFract="0.25172038"
                           z3="6.42317"
                           zFract="0.28907156"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31997"
                           xFract="0.74881161"
                           y3="4.22572"
                           yFract="0.50067773"
                           z3="4.20299"
                           zFract="0.18915347"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32804"
                           xFract="0.74976777"
                           y3="0.01818"
                           yFract="0.00215403"
                           z3="4.24809"
                           zFract="0.19118317"/>
                     <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="4.23146"
                           xFract="0.50135782"
                           y3="2.10821"
                           yFract="0.24978791"
                           z3="4.2187"
                           zFract="0.18986049"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33966"
                           xFract="0.75114455"
                           y3="6.3200"
                           yFract="0.74881517"
                           z3="6.43966"
                           zFract="0.28981368"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00654"
                           xFract="-0.00077488"
                           y3="6.34903"
                           yFract="0.75225474"
                           z3="4.19794"
                           zFract="0.18892619"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34473"
                           xFract="0.75174526"
                           y3="-0.00389"
                           yFract="-0.0004609"
                           z3="8.58581"
                           zFract="0.38640009"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14428"
                           xFract="0.25406161"
                           y3="-0.00082"
                           yFract="-0.00009716"
                           z3="4.23187"
                           zFract="0.1904532"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.28428"
                           xFract="0.50761611"
                           y3="6.3354"
                           yFract="0.75063981"
                           z3="8.49695"
                           zFract="0.38240099"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.0409"
                           xFract="-0.00484597"
                           y3="-0.01339"
                           yFract="-0.00158649"
                           z3="6.34487"
                           zFract="0.2855477"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11857"
                           xFract="0.2510154"
                           y3="0.01846"
                           yFract="0.0021872"
                           z3="8.49437"
                           zFract="0.38228488"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00005"
                           xFract="-0.00000592"
                           y3="2.12916"
                           yFract="0.25227014"
                           z3="4.21348"
                           zFract="0.18962556"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.27712"
                           xFract="0.7437346"
                           y3="4.23589"
                           yFract="0.5018827"
                           z3="8.82514"
                           zFract="0.39717102"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.30832"
                           xFract="0.51046445"
                           y3="4.22135"
                           yFract="0.50015995"
                           z3="6.38676"
                           zFract="0.28743294"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.27426"
                           xFract="0.50642891"
                           y3="0.01163"
                           yFract="0.00137796"
                           z3="6.39053"
                           zFract="0.28760261"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.02676"
                           xFract="-0.00317062"
                           y3="4.25153"
                           yFract="0.50373578"
                           z3="6.23547"
                           zFract="0.28062421"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23193"
                           xFract="0.50141351"
                           y3="6.33049"
                           yFract="0.75005806"
                           z3="4.24582"
                           zFract="0.19108101"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.0083"
                           xFract="-0.00098341"
                           y3="6.39071"
                           yFract="0.75719313"
                           z3="8.55363"
                           zFract="0.38495185"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1479"
                           xFract="0.25449052"
                           y3="4.23487"
                           yFract="0.50176185"
                           z3="4.25052"
                           zFract="0.19129253"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10033"
                           xFract="0.24885427"
                           y3="6.3206"
                           yFract="0.74888626"
                           z3="6.41712"
                           zFract="0.28879928"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.27214"
                           xFract="0.50617773"
                           y3="2.13379"
                           yFract="0.25281872"
                           z3="8.54175"
                           zFract="0.38441719"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.23944"
                           xFract="0.26533649"
                           y3="4.22559"
                           yFract="0.50066232"
                           z3="8.56076"
                           zFract="0.38527273"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01922"
                           xFract="-0.00227725"
                           y3="2.04711"
                           yFract="0.24254858"
                           z3="8.49458"
                           zFract="0.38229433"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11888"
                           xFract="0.25105213"
                           y3="2.13496"
                           yFract="0.25295735"
                           z3="6.40092"
                           zFract="0.28807021"/>
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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="-0.02505"
                           xFract="-0.00296801"
                           y3="2.08869"
                           yFract="0.24747512"
                           z3="6.37133"
                           zFract="0.28673852"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24584242"
                           y3="0.02348"
                           yFract="0.00278199"
                           z3="6.42725"
                           zFract="0.28925518"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00667417"
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                           yFract="0.00280687"
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                           zFract="0.19129298"/>
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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.59">
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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="-0.00524645"
                           y3="4.22851"
                           yFract="0.50100829"
                           z3="10.15454"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74920616"
                           y3="2.12566"
                           yFract="0.25185545"
                           z3="6.42317"
                           zFract="0.28907156"/>
                     <atom elementType="Ni"
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                           x3="6.32125"
                           xFract="0.74896327"
                           y3="4.22591"
                           yFract="0.50070024"
                           z3="4.2036"
                           zFract="0.18918092"/>
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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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                           x3="6.32886"
                           xFract="0.74986493"
                           y3="0.01728"
                           yFract="0.00204739"
                           z3="4.24714"
                           zFract="0.19114041"/>
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                           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="4.23175"
                           xFract="0.50139218"
                           y3="2.10895"
                           yFract="0.24987559"
                           z3="4.21869"
                           zFract="0.18986004"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3390"
                           xFract="0.75106635"
                           y3="6.3194"
                           yFract="0.74874408"
                           z3="6.44007"
                           zFract="0.28983213"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00578"
                           xFract="-0.00068483"
                           y3="6.34924"
                           yFract="0.75227962"
                           z3="4.19809"
                           zFract="0.18893294"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34472"
                           xFract="0.75174408"
                           y3="-0.00284"
                           yFract="-0.00033649"
                           z3="8.58698"
                           zFract="0.38645275"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14357"
                           xFract="0.25397749"
                           y3="-0.00072"
                           yFract="-0.00008531"
                           z3="4.23204"
                           zFract="0.19046085"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2844"
                           xFract="0.50763033"
                           y3="6.33497"
                           yFract="0.75058886"
                           z3="8.49763"
                           zFract="0.38243159"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04105"
                           xFract="-0.00486374"
                           y3="-0.01344"
                           yFract="-0.00159242"
                           z3="6.34532"
                           zFract="0.28556796"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1194"
                           xFract="0.25111374"
                           y3="0.0187"
                           yFract="0.00221564"
                           z3="8.49514"
                           zFract="0.38231953"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.0002"
                           xFract="-0.0000237"
                           y3="2.12869"
                           yFract="0.25221445"
                           z3="4.21353"
                           zFract="0.18962781"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.27653"
                           xFract="0.74366469"
                           y3="4.23598"
                           yFract="0.50189336"
                           z3="8.82601"
                           zFract="0.39721017"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.30822"
                           xFract="0.51045261"
                           y3="4.22138"
                           yFract="0.50016351"
                           z3="6.3884"
                           zFract="0.28750675"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.27379"
                           xFract="0.50637322"
                           y3="0.01239"
                           yFract="0.00146801"
                           z3="6.39149"
                           zFract="0.28764581"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.02778"
                           xFract="-0.00329147"
                           y3="4.25166"
                           yFract="0.50375118"
                           z3="6.2360"
                           zFract="0.28064806"/>
                     <atom elementType="Zn"
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                           x3="4.23237"
                           xFract="0.50146564"
                           y3="6.33088"
                           yFract="0.75010427"
                           z3="4.24611"
                           zFract="0.19109406"/>
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                           xFract="-0.00104976"
                           y3="6.39069"
                           yFract="0.75719076"
                           z3="8.55489"
                           zFract="0.38500855"/>
                     <atom elementType="Zn"
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                           x3="2.14747"
                           xFract="0.25443957"
                           y3="4.23481"
                           yFract="0.50175474"
                           z3="4.25012"
                           zFract="0.19127453"/>
                     <atom elementType="Zn"
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                           x3="2.10094"
                           xFract="0.24892654"
                           y3="6.32042"
                           yFract="0.74886493"
                           z3="6.41818"
                           zFract="0.28884698"/>
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                           x3="4.27249"
                           xFract="0.50621919"
                           y3="2.13416"
                           yFract="0.25286256"
                           z3="8.54209"
                           zFract="0.38443249"/>
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                           x3="2.24169"
                           xFract="0.26560308"
                           y3="4.22553"
                           yFract="0.50065521"
                           z3="8.56249"
                           zFract="0.38535059"/>
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                           xFract="-0.00230569"
                           y3="2.04808"
                           yFract="0.24266351"
                           z3="8.49498"
                           zFract="0.38231233"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11935"
                           xFract="0.25110782"
                           y3="2.13511"
                           yFract="0.25297512"
                           z3="6.40088"
                           zFract="0.28806841"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00292773"
                           y3="2.08829"
                           yFract="0.24742773"
                           z3="6.37256"
                           zFract="0.28679388"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.07493"
                           xFract="0.24584479"
                           y3="0.02378"
                           yFract="0.00281754"
                           z3="6.42844"
                           zFract="0.28930873"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a20 a47" order="S"/>
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                     <bond atomRefs2="a23 a49" order="S"/>
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                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a53" 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.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.04635"
                           xFract="-0.00549171"
                           y3="4.22871"
                           yFract="0.50103199"
                           z3="10.1682"
                           zFract="0.45761476"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32214"
                           xFract="0.74906872"
                           y3="2.13586"
                           yFract="0.25306398"
                           z3="6.42317"
                           zFract="0.28907156"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33283"
                           xFract="0.75033531"
                           y3="4.22757"
                           yFract="0.50089692"
                           z3="4.20909"
                           zFract="0.18942799"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33621"
                           xFract="0.75073578"
                           y3="0.00924"
                           yFract="0.00109479"
                           z3="4.23857"
                           zFract="0.19075473"/>
                     <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="4.23436"
                           xFract="0.50170142"
                           y3="2.11564"
                           yFract="0.25066825"
                           z3="4.21868"
                           zFract="0.18985959"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33307"
                           xFract="0.75036374"
                           y3="6.3140"
                           yFract="0.74810427"
                           z3="6.44377"
                           zFract="0.28999865"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00107"
                           xFract="0.00012678"
                           y3="6.35116"
                           yFract="0.75250711"
                           z3="4.19953"
                           zFract="0.18899775"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34467"
                           xFract="0.75173815"
                           y3="0.00656"
                           yFract="0.00077725"
                           z3="8.59753"
                           zFract="0.38692754"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13722"
                           xFract="0.25322512"
                           y3="0.00021"
                           yFract="0.00002488"
                           z3="4.23354"
                           zFract="0.19052835"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.28553"
                           xFract="0.50776422"
                           y3="6.3311"
                           yFract="0.75013033"
                           z3="8.50377"
                           zFract="0.38270792"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04242"
                           xFract="-0.00502607"
                           y3="-0.01387"
                           yFract="-0.00164336"
                           z3="6.34933"
                           zFract="0.28574842"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12682"
                           xFract="0.25199289"
                           y3="0.02091"
                           yFract="0.00247749"
                           z3="8.50213"
                           zFract="0.38263411"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.0015"
                           xFract="-0.00017773"
                           y3="2.12448"
                           yFract="0.25171564"
                           z3="4.21401"
                           zFract="0.18964941"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.2712"
                           xFract="0.74303318"
                           y3="4.2368"
                           yFract="0.50199052"
                           z3="8.83384"
                           zFract="0.39756256"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.30738"
                           xFract="0.51035308"
                           y3="4.22161"
                           yFract="0.50019076"
                           z3="6.40315"
                           zFract="0.28817057"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26954"
                           xFract="0.50586967"
                           y3="0.01922"
                           yFract="0.00227725"
                           z3="6.40012"
                           zFract="0.2880342"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03702"
                           xFract="-0.00438626"
                           y3="4.25277"
                           yFract="0.5038827"
                           z3="6.24076"
                           zFract="0.28086229"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23625"
                           xFract="0.50192536"
                           y3="6.33433"
                           yFract="0.75051303"
                           z3="4.24867"
                           zFract="0.19120927"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01397"
                           xFract="-0.00165521"
                           y3="6.39047"
                           yFract="0.75716469"
                           z3="8.56626"
                           zFract="0.38552025"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14361"
                           xFract="0.25398223"
                           y3="4.23431"
                           yFract="0.5016955"
                           z3="4.24652"
                           zFract="0.19111251"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1065"
                           xFract="0.24958531"
                           y3="6.31874"
                           yFract="0.74866588"
                           z3="6.42771"
                           zFract="0.28927588"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.27566"
                           xFract="0.50659479"
                           y3="2.13749"
                           yFract="0.25325711"
                           z3="8.54515"
                           zFract="0.38457021"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.26192"
                           xFract="0.2680"
                           y3="4.22501"
                           yFract="0.5005936"
                           z3="8.57803"
                           zFract="0.38604995"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02161"
                           xFract="-0.00256043"
                           y3="2.05682"
                           yFract="0.24369905"
                           z3="8.49857"
                           zFract="0.3824739"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1236"
                           xFract="0.25161137"
                           y3="2.13642"
                           yFract="0.25313033"
                           z3="6.40051"
                           zFract="0.28805176"/>
                     <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="-0.0217"
                           xFract="-0.00257109"
                           y3="2.0847"
                           yFract="0.24700237"
                           z3="6.38364"
                           zFract="0.28729253"/>
                     <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="2.07506"
                           xFract="0.24586019"
                           y3="0.02647"
                           yFract="0.00313626"
                           z3="6.43911"
                           zFract="0.28978893"/>
                     <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="0.0392"
                           xFract="0.00464455"
                           y3="0.02235"
                           yFract="0.0026481"
                           z3="4.24362"
                           zFract="0.190982"/>
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                           xFract="-0.00716469"
                           y3="-0.0007"
                           yFract="-0.00008294"
                           z3="8.56081"
                           zFract="0.38527498"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25033057"
                           y3="2.11124"
                           yFract="0.25014692"
                           z3="4.23708"
                           zFract="0.19068767"/>
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                           xFract="0.2458519"
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                           yFract="0.25295498"
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                           zFract="0.39083213"/>
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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="0.50109123"
                           y3="2.16178"
                           yFract="0.25613507"
                           z3="6.3874"
                           zFract="0.28746175"/>
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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="0.75290284"
                           y3="0.00528"
                           yFract="0.00062559"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49928318"
                           y3="0.01552"
                           yFract="0.00183886"
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                           xFract="0.50954858"
                           y3="0.00851"
                           yFract="0.00100829"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74991588"
                           y3="2.10173"
                           yFract="0.24902014"
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                           zFract="0.19046535"/>
                     <atom elementType="O"
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                           xFract="0.75444076"
                           y3="1.95293"
                           yFract="0.23138981"
                           z3="8.53663"
                           zFract="0.38418677"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="-0.02552"
                           xFract="-0.0030237"
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                           yFract="0.7532346"
                           z3="6.4731"
                           zFract="0.29131863"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.62">
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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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                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="-0.0467"
                           xFract="-0.00553318"
                           y3="4.22875"
                           yFract="0.50103673"
                           z3="10.16064"
                           zFract="0.45727453"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.32249"
                           xFract="0.74911019"
                           y3="2.13391"
                           yFract="0.25283294"
                           z3="6.42252"
                           zFract="0.2890423"/>
                     <atom elementType="Ni"
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                           x3="6.3306"
                           xFract="0.75007109"
                           y3="4.22726"
                           yFract="0.50086019"
                           z3="4.20723"
                           zFract="0.18934428"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.33456"
                           xFract="0.75054028"
                           y3="0.01069"
                           yFract="0.00126659"
                           z3="4.23966"
                           zFract="0.19080378"/>
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                           id="a7"
                           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="4.23426"
                           xFract="0.50168957"
                           y3="2.11451"
                           yFract="0.25053436"
                           z3="4.21852"
                           zFract="0.18985239"/>
                     <atom elementType="Ni"
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                           x3="6.33436"
                           xFract="0.75051659"
                           y3="6.31524"
                           yFract="0.74825118"
                           z3="6.44267"
                           zFract="0.28994914"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0002"
                           xFract="-0.0000237"
                           y3="6.35066"
                           yFract="0.75244787"
                           z3="4.1994"
                           zFract="0.1889919"/>
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                           x3="6.34503"
                           xFract="0.75178081"
                           y3="0.00452"
                           yFract="0.00053555"
                           z3="8.59481"
                           zFract="0.38680513"/>
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                           id="a12"
                           x3="2.13852"
                           xFract="0.25337915"
                           y3="-0.00008"
                           yFract="-0.00000948"
                           z3="4.23329"
                           zFract="0.1905171"/>
                     <atom elementType="Mg"
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                           x3="4.28583"
                           xFract="0.50779976"
                           y3="6.33183"
                           yFract="0.75021682"
                           z3="8.50242"
                           zFract="0.38264716"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.04235"
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                           y3="-0.01379"
                           yFract="-0.00163389"
                           z3="6.34868"
                           zFract="0.28571917"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2518282"
                           y3="0.02068"
                           yFract="0.00245024"
                           z3="8.50087"
                           zFract="0.38257741"/>
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                           xFract="-0.00016706"
                           y3="2.12537"
                           yFract="0.25182109"
                           z3="4.21393"
                           zFract="0.18964581"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7431019"
                           y3="4.23665"
                           yFract="0.50197275"
                           z3="8.83227"
                           zFract="0.3974919"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.51035664"
                           y3="4.22148"
                           yFract="0.50017536"
                           z3="6.40058"
                           zFract="0.28805491"/>
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                           xFract="0.50597986"
                           y3="0.01822"
                           yFract="0.00215877"
                           z3="6.39863"
                           zFract="0.28796715"/>
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                           y3="4.25273"
                           yFract="0.50387796"
                           z3="6.24001"
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                           yFract="0.75043128"
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                           yFract="0.7486718"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <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="-0.04772"
                           xFract="-0.00565403"
                           y3="4.22886"
                           yFract="0.50104976"
                           z3="10.15697"
                           zFract="0.45710936"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3225"
                           xFract="0.74911137"
                           y3="2.13506"
                           yFract="0.25296919"
                           z3="6.42184"
                           zFract="0.2890117"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3319"
                           xFract="0.75022512"
                           y3="4.22746"
                           yFract="0.50088389"
                           z3="4.20701"
                           zFract="0.18933438"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33513"
                           xFract="0.75060782"
                           y3="0.00969"
                           yFract="0.0011481"
                           z3="4.23811"
                           zFract="0.19073402"/>
                     <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="4.23498"
                           xFract="0.50177488"
                           y3="2.11543"
                           yFract="0.25064336"
                           z3="4.21835"
                           zFract="0.18984473"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33385"
                           xFract="0.75045616"
                           y3="6.31484"
                           yFract="0.74820379"
                           z3="6.44268"
                           zFract="0.28994959"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00062"
                           xFract="0.00007346"
                           y3="6.35073"
                           yFract="0.75245616"
                           z3="4.19971"
                           zFract="0.18900585"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3454"
                           xFract="0.75182464"
                           y3="0.00533"
                           yFract="0.00063152"
                           z3="8.59527"
                           zFract="0.38682583"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13788"
                           xFract="0.25330332"
                           y3="-0.00009"
                           yFract="-0.00001066"
                           z3="4.23349"
                           zFract="0.1905261"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.28651"
                           xFract="0.50788033"
                           y3="6.33138"
                           yFract="0.75016351"
                           z3="8.50294"
                           zFract="0.38267057"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04271"
                           xFract="-0.00506043"
                           y3="-0.01384"
                           yFract="-0.00163981"
                           z3="6.34927"
                           zFract="0.28574572"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12629"
                           xFract="0.25193009"
                           y3="0.02114"
                           yFract="0.00250474"
                           z3="8.50174"
                           zFract="0.38261656"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00172"
                           xFract="-0.00020379"
                           y3="2.12498"
                           yFract="0.25177488"
                           z3="4.21399"
                           zFract="0.18964851"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.27073"
                           xFract="0.74297749"
                           y3="4.23674"
                           yFract="0.50198341"
                           z3="8.83307"
                           zFract="0.3975279"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="4.30717"
                           xFract="0.5103282"
                           y3="4.22141"
                           yFract="0.50016706"
                           z3="6.40252"
                           zFract="0.28814221"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2701"
                           xFract="0.50593602"
                           y3="0.01932"
                           yFract="0.0022891"
                           z3="6.39977"
                           zFract="0.28801845"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03602"
                           xFract="-0.00426777"
                           y3="4.25304"
                           yFract="0.50391469"
                           z3="6.24071"
                           zFract="0.28086004"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23649"
                           xFract="0.50195379"
                           y3="6.3340"
                           yFract="0.75047393"
                           z3="4.24842"
                           zFract="0.19119802"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01372"
                           xFract="-0.00162559"
                           y3="6.39054"
                           yFract="0.75717299"
                           z3="8.5651"
                           zFract="0.38546805"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14414"
                           xFract="0.25404502"
                           y3="4.23432"
                           yFract="0.50169668"
                           z3="4.24667"
                           zFract="0.19111926"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10626"
                           xFract="0.24955687"
                           y3="6.31833"
                           yFract="0.7486173"
                           z3="6.42722"
                           zFract="0.28925383"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.27635"
                           xFract="0.50667654"
                           y3="2.13698"
                           yFract="0.25319668"
                           z3="8.54442"
                           zFract="0.38453735"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.2605"
                           xFract="0.26783175"
                           y3="4.2248"
                           yFract="0.50056872"
                           z3="8.57628"
                           zFract="0.3859712"/>
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                           id="a40"
                           x3="-0.02094"
                           xFract="-0.00248104"
                           y3="2.05698"
                           yFract="0.24371801"
                           z3="8.4981"
                           zFract="0.38245275"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12342"
                           xFract="0.25159005"
                           y3="2.13681"
                           yFract="0.25317654"
                           z3="6.40014"
                           zFract="0.2880351"/>
                     <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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                           x3="-0.02179"
                           xFract="-0.00258175"
                           y3="2.08479"
                           yFract="0.24701303"
                           z3="6.38282"
                           zFract="0.28725563"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07493"
                           xFract="0.24584479"
                           y3="0.02623"
                           yFract="0.00310782"
                           z3="6.4392"
                           zFract="0.28979298"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00466943"
                           y3="0.02268"
                           yFract="0.0026872"
                           z3="4.24345"
                           zFract="0.19097435"/>
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                           xFract="-0.007109"
                           y3="-0.00031"
                           yFract="-0.00003673"
                           z3="8.56037"
                           zFract="0.38525518"/>
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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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                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.04833"
                           xFract="-0.0057263"
                           y3="4.22878"
                           yFract="0.50104028"
                           z3="10.15657"
                           zFract="0.45709136"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32276"
                           xFract="0.74914218"
                           y3="2.13517"
                           yFract="0.25298223"
                           z3="6.42079"
                           zFract="0.28896445"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3322"
                           xFract="0.75026066"
                           y3="4.22752"
                           yFract="0.500891"
                           z3="4.20588"
                           zFract="0.18928353"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33489"
                           xFract="0.75057938"
                           y3="0.00937"
                           yFract="0.00111019"
                           z3="4.23707"
                           zFract="0.19068722"/>
                     <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="4.23575"
                           xFract="0.50186611"
                           y3="2.11582"
                           yFract="0.25068957"
                           z3="4.21809"
                           zFract="0.18983303"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33402"
                           xFract="0.7504763"
                           y3="6.31521"
                           yFract="0.74824763"
                           z3="6.44218"
                           zFract="0.28992709"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00086"
                           xFract="0.0001019"
                           y3="6.35059"
                           yFract="0.75243957"
                           z3="4.20002"
                           zFract="0.1890198"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3460"
                           xFract="0.75189573"
                           y3="0.0051"
                           yFract="0.00060427"
                           z3="8.59463"
                           zFract="0.38679703"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13787"
                           xFract="0.25330213"
                           y3="-0.00028"
                           yFract="-0.00003318"
                           z3="4.23365"
                           zFract="0.1905333"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.28757"
                           xFract="0.50800592"
                           y3="6.33134"
                           yFract="0.75015877"
                           z3="8.50287"
                           zFract="0.38266742"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04315"
                           xFract="-0.00511256"
                           y3="-0.01382"
                           yFract="-0.00163744"
                           z3="6.34968"
                           zFract="0.28576418"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12655"
                           xFract="0.2519609"
                           y3="0.02157"
                           yFract="0.00255569"
                           z3="8.50213"
                           zFract="0.38263411"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00202"
                           xFract="-0.00023934"
                           y3="2.12499"
                           yFract="0.25177607"
                           z3="4.21408"
                           zFract="0.18965257"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.26997"
                           xFract="0.74288744"
                           y3="4.23678"
                           yFract="0.50198815"
                           z3="8.83346"
                           zFract="0.39754545"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.3069"
                           xFract="0.51029621"
                           y3="4.22126"
                           yFract="0.50014929"
                           z3="6.40342"
                           zFract="0.28818272"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.27028"
                           xFract="0.50595735"
                           y3="0.02004"
                           yFract="0.00237441"
                           z3="6.40036"
                           zFract="0.288045"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03603"
                           xFract="-0.00426896"
                           y3="4.25341"
                           yFract="0.50395853"
                           z3="6.24117"
                           zFract="0.28088074"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23705"
                           xFract="0.50202014"
                           y3="6.3341"
                           yFract="0.75048578"
                           z3="4.24851"
                           zFract="0.19120207"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.0140"
                           xFract="-0.00165877"
                           y3="6.39052"
                           yFract="0.75717062"
                           z3="8.56527"
                           zFract="0.3854757"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14426"
                           xFract="0.25405924"
                           y3="4.2343"
                           yFract="0.50169431"
                           z3="4.24649"
                           zFract="0.19111116"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10659"
                           xFract="0.24959597"
                           y3="6.31785"
                           yFract="0.74856043"
                           z3="6.42774"
                           zFract="0.28927723"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.27738"
                           xFract="0.50679858"
                           y3="2.13679"
                           yFract="0.25317417"
                           z3="8.54416"
                           zFract="0.38452565"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.2611"
                           xFract="0.26790284"
                           y3="4.22454"
                           yFract="0.50053791"
                           z3="8.57628"
                           zFract="0.3859712"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02061"
                           xFract="-0.00244194"
                           y3="2.05803"
                           yFract="0.24384242"
                           z3="8.49813"
                           zFract="0.3824541"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12366"
                           xFract="0.25161848"
                           y3="2.13724"
                           yFract="0.25322749"
                           z3="6.39981"
                           zFract="0.28802025"/>
                     <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="-0.02159"
                           xFract="-0.00255806"
                           y3="2.08461"
                           yFract="0.24699171"
                           z3="6.38311"
                           zFract="0.28726868"/>
                     <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="2.07481"
                           xFract="0.24583057"
                           y3="0.02628"
                           yFract="0.00311374"
                           z3="6.44038"
                           zFract="0.28984608"/>
                     <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="0.03823"
                           xFract="0.00452962"
                           y3="0.02285"
                           yFract="0.00270735"
                           z3="4.24269"
                           zFract="0.19094014"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00733886"
                           y3="-0.00017"
                           yFract="-0.00002014"
                           z3="8.55923"
                           zFract="0.38520387"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25022986"
                           y3="2.11032"
                           yFract="0.25003791"
                           z3="4.23674"
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                           xFract="0.24578673"
                           y3="2.13492"
                           yFract="0.25295261"
                           z3="8.68384"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50117891"
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                           yFract="0.25618246"
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                           zFract="0.28755401"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.75285664"
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                           yFract="0.00061137"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49931754"
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                           xFract="0.50948223"
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                           yFract="0.00103791"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.74996801"
                           y3="2.10207"
                           yFract="0.24906043"
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                           xFract="0.75423697"
                           y3="1.95355"
                           yFract="0.23146327"
                           z3="8.53577"
                           zFract="0.38414806"/>
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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="-0.00297749"
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                           yFract="0.75324882"
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                           zFract="0.29124572"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="1.94074"
                           xFract="0.2299455"
                           y3="4.2092"
                           yFract="0.49872038"
                           z3="6.53677"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00175355"
                           y3="4.22905"
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                           xFract="-0.01779384"
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                           yFract="0.50464929"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.67">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.5000"
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                           y3="2.13468"
                           yFract="0.25292417"
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                           zFract="0.28884338"/>
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                           y3="4.22755"
                           yFract="0.50089455"
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                           xFract="0.2500"
                           y3="2.1100"
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                           xFract="0.50208175"
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                           yFract="0.25075237"
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                           zFract="0.18980288"/>
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                           y3="6.31657"
                           yFract="0.74840877"
                           z3="6.44064"
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                           yFract="0.75238033"
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                           zFract="0.18905221"/>
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                           y3="0.00382"
                           yFract="0.00045261"
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                           zFract="0.38669577"/>
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                           y3="-0.00084"
                           yFract="-0.00009953"
                           z3="4.23399"
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                           xFract="0.50832701"
                           y3="6.33155"
                           yFract="0.75018365"
                           z3="8.50233"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="2.10979"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25197986"
                           y3="0.02252"
                           yFract="0.00266825"
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                           y3="2.12528"
                           yFract="0.25181043"
                           z3="4.2143"
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                           yFract="0.7500"
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                           yFract="0.0000"
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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="0.7500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.23683"
                           yFract="0.50199408"
                           z3="8.83405"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           y3="4.22087"
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                           z3="6.40476"
                           zFract="0.28824302"/>
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                           xFract="0.50605095"
                           y3="0.02144"
                           yFract="0.00254028"
                           z3="6.40134"
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                           yFract="0.5040628"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="-0.05195"
                           xFract="-0.00615521"
                           y3="4.22772"
                           yFract="0.50091469"
                           z3="10.1611"
                           zFract="0.45729523"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32531"
                           xFract="0.74944431"
                           y3="2.13355"
                           yFract="0.25279028"
                           z3="6.41192"
                           zFract="0.28856526"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33216"
                           xFract="0.75025592"
                           y3="4.22763"
                           yFract="0.50090403"
                           z3="4.19518"
                           zFract="0.18880198"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33114"
                           xFract="0.75013507"
                           y3="0.00853"
                           yFract="0.00101066"
                           z3="4.23036"
                           zFract="0.19038524"/>
                     <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="4.24175"
                           xFract="0.50257701"
                           y3="2.11758"
                           yFract="0.2508981"
                           z3="4.21587"
                           zFract="0.18973312"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33686"
                           xFract="0.7508128"
                           y3="6.31972"
                           yFract="0.74878199"
                           z3="6.4371"
                           zFract="0.28969847"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00129"
                           xFract="0.00015284"
                           y3="6.34894"
                           yFract="0.75224408"
                           z3="4.2024"
                           zFract="0.18912691"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35117"
                           xFract="0.75250829"
                           y3="0.00086"
                           yFract="0.0001019"
                           z3="8.58721"
                           zFract="0.3864631"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13923"
                           xFract="0.25346327"
                           y3="-0.00213"
                           yFract="-0.00025237"
                           z3="4.23477"
                           zFract="0.19058371"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.29654"
                           xFract="0.50906872"
                           y3="6.33201"
                           yFract="0.75023815"
                           z3="8.50107"
                           zFract="0.38258641"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04672"
                           xFract="-0.00553555"
                           y3="-0.01353"
                           yFract="-0.00160308"
                           z3="6.35237"
                           zFract="0.28588524"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12708"
                           xFract="0.2520237"
                           y3="0.02473"
                           yFract="0.00293009"
                           z3="8.50405"
                           zFract="0.38272052"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00423"
                           xFract="-0.00050118"
                           y3="2.12595"
                           yFract="0.25188981"
                           z3="4.2148"
                           zFract="0.18968497"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.26495"
                           xFract="0.74229265"
                           y3="4.23695"
                           yFract="0.50200829"
                           z3="8.83541"
                           zFract="0.39763321"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.30478"
                           xFract="0.51004502"
                           y3="4.21995"
                           yFract="0.49999408"
                           z3="6.40785"
                           zFract="0.28838209"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2729"
                           xFract="0.50626777"
                           y3="0.02465"
                           yFract="0.00292062"
                           z3="6.4036"
                           zFract="0.28819082"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03399"
                           xFract="-0.00402725"
                           y3="4.25632"
                           yFract="0.50430332"
                           z3="6.24407"
                           zFract="0.28101125"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24086"
                           xFract="0.50247156"
                           y3="6.33426"
                           yFract="0.75050474"
                           z3="4.24874"
                           zFract="0.19121242"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01528"
                           xFract="-0.00181043"
                           y3="6.39036"
                           yFract="0.75715166"
                           z3="8.56424"
                           zFract="0.38542934"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14617"
                           xFract="0.25428555"
                           y3="4.23429"
                           yFract="0.50169313"
                           z3="4.24581"
                           zFract="0.19108056"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10816"
                           xFract="0.24978199"
                           y3="6.31418"
                           yFract="0.74812559"
                           z3="6.4301"
                           zFract="0.28938344"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.28567"
                           xFract="0.50778081"
                           y3="2.13431"
                           yFract="0.25288033"
                           z3="8.54131"
                           zFract="0.38439739"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.26156"
                           xFract="0.26795735"
                           y3="4.22246"
                           yFract="0.50029147"
                           z3="8.57282"
                           zFract="0.38581548"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01737"
                           xFract="-0.00205806"
                           y3="2.0651"
                           yFract="0.24468009"
                           z3="8.4977"
                           zFract="0.38243474"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12476"
                           xFract="0.25174882"
                           y3="2.14053"
                           yFract="0.2536173"
                           z3="6.39704"
                           zFract="0.28789559"/>
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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="-0.02052"
                           xFract="-0.00243128"
                           y3="2.08393"
                           yFract="0.24691114"
                           z3="6.38308"
                           zFract="0.28726733"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07373"
                           xFract="0.24570261"
                           y3="0.02608"
                           yFract="0.00309005"
                           z3="6.44819"
                           zFract="0.29019757"/>
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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="0.03173"
                           xFract="0.00375948"
                           y3="0.02455"
                           yFract="0.00290877"
                           z3="4.23755"
                           zFract="0.19070882"/>
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                           id="a48"
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                           xFract="-0.00871682"
                           y3="0.00162"
                           yFract="0.00019194"
                           z3="8.55099"
                           zFract="0.38483303"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.25015521"
                           y3="2.10468"
                           yFract="0.24936967"
                           z3="4.23571"
                           zFract="0.19062601"/>
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                           x3="2.07025"
                           xFract="0.24529028"
                           y3="2.13568"
                           yFract="0.25304265"
                           z3="8.6819"
                           zFract="0.39072457"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.23338"
                           xFract="0.50158531"
                           y3="2.1640"
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                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.0555"
                           xFract="-0.00657583"
                           y3="4.22706"
                           yFract="0.50083649"
                           z3="10.15924"
                           zFract="0.45721152"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32866"
                           xFract="0.74984123"
                           y3="2.13145"
                           yFract="0.25254147"
                           z3="6.4074"
                           zFract="0.28836184"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33077"
                           xFract="0.75009123"
                           y3="4.22798"
                           yFract="0.5009455"
                           z3="4.19692"
                           zFract="0.18888029"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32788"
                           xFract="0.74974882"
                           y3="0.00883"
                           yFract="0.00104621"
                           z3="4.22353"
                           zFract="0.19007786"/>
                     <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="4.24211"
                           xFract="0.50261967"
                           y3="2.11643"
                           yFract="0.25076185"
                           z3="4.21545"
                           zFract="0.18971422"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3383"
                           xFract="0.75098341"
                           y3="6.32227"
                           yFract="0.74908412"
                           z3="6.43162"
                           zFract="0.28945185"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00086"
                           xFract="0.0001019"
                           y3="6.3489"
                           yFract="0.75223934"
                           z3="4.20282"
                           zFract="0.18914581"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34736"
                           xFract="0.75205687"
                           y3="0.00432"
                           yFract="0.00051185"
                           z3="8.58222"
                           zFract="0.38623852"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14008"
                           xFract="0.25356398"
                           y3="-0.00288"
                           yFract="-0.00034123"
                           z3="4.23662"
                           zFract="0.19066697"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.29861"
                           xFract="0.50931398"
                           y3="6.33333"
                           yFract="0.75039455"
                           z3="8.50186"
                           zFract="0.38262196"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04664"
                           xFract="-0.00552607"
                           y3="-0.01173"
                           yFract="-0.00138981"
                           z3="6.35132"
                           zFract="0.28583798"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12727"
                           xFract="0.25204621"
                           y3="0.02573"
                           yFract="0.00304858"
                           z3="8.50421"
                           zFract="0.38272772"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00409"
                           xFract="-0.0004846"
                           y3="2.12644"
                           yFract="0.25194787"
                           z3="4.21534"
                           zFract="0.18970927"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.26364"
                           xFract="0.74213744"
                           y3="4.23593"
                           yFract="0.50188744"
                           z3="8.83659"
                           zFract="0.39768632"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.3055"
                           xFract="0.51013033"
                           y3="4.21971"
                           yFract="0.49996564"
                           z3="6.40933"
                           zFract="0.28844869"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.27314"
                           xFract="0.50629621"
                           y3="0.0255"
                           yFract="0.00302133"
                           z3="6.40828"
                           zFract="0.28840144"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03919"
                           xFract="-0.00464336"
                           y3="4.25727"
                           yFract="0.50441588"
                           z3="6.24318"
                           zFract="0.2809712"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24218"
                           xFract="0.50262796"
                           y3="6.33436"
                           yFract="0.75051659"
                           z3="4.25014"
                           zFract="0.19127543"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01469"
                           xFract="-0.00174052"
                           y3="6.38975"
                           yFract="0.75707938"
                           z3="8.56054"
                           zFract="0.38526283"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14827"
                           xFract="0.25453436"
                           y3="4.23429"
                           yFract="0.50169313"
                           z3="4.24487"
                           zFract="0.19103825"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11061"
                           xFract="0.25007227"
                           y3="6.31618"
                           yFract="0.74836256"
                           z3="6.43056"
                           zFract="0.28940414"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.29172"
                           xFract="0.50849763"
                           y3="2.13233"
                           yFract="0.25264573"
                           z3="8.54163"
                           zFract="0.38441179"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.2606"
                           xFract="0.2678436"
                           y3="4.22205"
                           yFract="0.50024289"
                           z3="8.56969"
                           zFract="0.38567462"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01888"
                           xFract="-0.00223697"
                           y3="2.06917"
                           yFract="0.24516232"
                           z3="8.49596"
                           zFract="0.38235644"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1252"
                           xFract="0.25180095"
                           y3="2.13897"
                           yFract="0.25343246"
                           z3="6.39416"
                           zFract="0.28776598"/>
                     <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="-0.02034"
                           xFract="-0.00240995"
                           y3="2.08554"
                           yFract="0.2471019"
                           z3="6.37899"
                           zFract="0.28708326"/>
                     <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="2.07267"
                           xFract="0.24557701"
                           y3="0.0258"
                           yFract="0.00305687"
                           z3="6.45053"
                           zFract="0.29030288"/>
                     <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="0.03092"
                           xFract="0.00366351"
                           y3="0.02455"
                           yFract="0.00290877"
                           z3="4.23636"
                           zFract="0.19065527"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.07651"
                           xFract="-0.00906517"
                           y3="0.0022"
                           yFract="0.00026066"
                           z3="8.54516"
                           zFract="0.38457066"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24995379"
                           y3="2.10449"
                           yFract="0.24934716"
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                           yFract="0.25311137"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.25680806"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.2300237"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
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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="-0.00663744"
                           y3="4.22689"
                           yFract="0.50081635"
                           z3="10.16054"
                           zFract="0.45727003"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3292"
                           xFract="0.74990521"
                           y3="2.13108"
                           yFract="0.25249763"
                           z3="6.40662"
                           zFract="0.28832673"/>
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                           x3="6.33052"
                           xFract="0.75006161"
                           y3="4.22804"
                           yFract="0.50095261"
                           z3="4.19748"
                           zFract="0.18890549"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.32736"
                           xFract="0.7496872"
                           y3="0.00889"
                           yFract="0.00105332"
                           z3="4.22233"
                           zFract="0.19002385"/>
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                           id="a7"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.24202"
                           xFract="0.502609"
                           y3="2.11622"
                           yFract="0.25073697"
                           z3="4.21544"
                           zFract="0.18971377"/>
                     <atom elementType="Ni"
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                           x3="6.33852"
                           xFract="0.75100948"
                           y3="6.32273"
                           yFract="0.74913863"
                           z3="6.43067"
                           zFract="0.28940909"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00088"
                           xFract="0.00010427"
                           y3="6.34891"
                           yFract="0.75224052"
                           z3="4.20285"
                           zFract="0.18914716"/>
                     <atom elementType="Ni"
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                           x3="6.34677"
                           xFract="0.75198697"
                           y3="0.00469"
                           yFract="0.00055569"
                           z3="8.58138"
                           zFract="0.38620072"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14019"
                           xFract="0.25357701"
                           y3="-0.00299"
                           yFract="-0.00035427"
                           z3="4.23692"
                           zFract="0.19068047"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.29886"
                           xFract="0.5093436"
                           y3="6.33345"
                           yFract="0.75040877"
                           z3="8.50219"
                           zFract="0.38263681"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04658"
                           xFract="-0.00551896"
                           y3="-0.0114"
                           yFract="-0.00135071"
                           z3="6.35102"
                           zFract="0.28582448"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12718"
                           xFract="0.25203555"
                           y3="0.02592"
                           yFract="0.00307109"
                           z3="8.50425"
                           zFract="0.38272952"/>
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                           x3="-0.00397"
                           xFract="-0.00047038"
                           y3="2.12652"
                           yFract="0.25195735"
                           z3="4.21537"
                           zFract="0.18971062"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.26347"
                           xFract="0.7421173"
                           y3="4.23578"
                           yFract="0.50186967"
                           z3="8.83686"
                           zFract="0.39769847"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="4.30569"
                           xFract="0.51015284"
                           y3="4.2197"
                           yFract="0.49996445"
                           z3="6.40962"
                           zFract="0.28846175"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.27318"
                           xFract="0.50630095"
                           y3="0.02558"
                           yFract="0.00303081"
                           z3="6.40914"
                           zFract="0.28844014"/>
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                           xFract="-0.00472038"
                           y3="4.25741"
                           yFract="0.50443246"
                           z3="6.24295"
                           zFract="0.28096085"/>
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                           xFract="0.50264573"
                           y3="6.3344"
                           yFract="0.75052133"
                           z3="4.25043"
                           zFract="0.19128848"/>
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                           xFract="-0.0017263"
                           y3="6.38965"
                           yFract="0.75706754"
                           z3="8.55979"
                           zFract="0.38522907"/>
                     <atom elementType="Zn"
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                           xFract="0.25457227"
                           y3="4.23431"
                           yFract="0.5016955"
                           z3="4.24477"
                           zFract="0.19103375"/>
                     <atom elementType="Zn"
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                           x3="2.11103"
                           xFract="0.25012204"
                           y3="6.3166"
                           yFract="0.74841232"
                           z3="6.43058"
                           zFract="0.28940504"/>
                     <atom elementType="Zn"
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                           xFract="0.50861019"
                           y3="2.13219"
                           yFract="0.25262915"
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
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                     <bond atomRefs2="a38 a58" order="S"/>
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                     <bond atomRefs2="a38 a61" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
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                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a53" 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.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.05817"
                           xFract="-0.00689218"
                           y3="4.22632"
                           yFract="0.50074882"
                           z3="10.16452"
                           zFract="0.45744914"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33107"
                           xFract="0.75012678"
                           y3="2.12973"
                           yFract="0.25233768"
                           z3="6.40368"
                           zFract="0.28819442"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32965"
                           xFract="0.74995853"
                           y3="4.22818"
                           yFract="0.50096919"
                           z3="4.19978"
                           zFract="0.189009"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32556"
                           xFract="0.74947393"
                           y3="0.00904"
                           yFract="0.00107109"
                           z3="4.21799"
                           zFract="0.18982853"/>
                     <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="4.24147"
                           xFract="0.50254384"
                           y3="2.1155"
                           yFract="0.25065166"
                           z3="4.21551"
                           zFract="0.18971692"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33929"
                           xFract="0.75110071"
                           y3="6.32437"
                           yFract="0.74933294"
                           z3="6.42726"
                           zFract="0.28925563"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00116"
                           xFract="0.00013744"
                           y3="6.34897"
                           yFract="0.75224763"
                           z3="4.20288"
                           zFract="0.18914851"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34507"
                           xFract="0.75178555"
                           y3="0.00543"
                           yFract="0.00064336"
                           z3="8.5783"
                           zFract="0.38606211"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14049"
                           xFract="0.25361256"
                           y3="-0.00338"
                           yFract="-0.00040047"
                           z3="4.23794"
                           zFract="0.19072637"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.29965"
                           xFract="0.5094372"
                           y3="6.33353"
                           yFract="0.75041825"
                           z3="8.50373"
                           zFract="0.38270612"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04637"
                           xFract="-0.00549408"
                           y3="-0.0102"
                           yFract="-0.00120853"
                           z3="6.34975"
                           zFract="0.28576733"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12655"
                           xFract="0.2519609"
                           y3="0.02668"
                           yFract="0.00316114"
                           z3="8.50444"
                           zFract="0.38273807"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00341"
                           xFract="-0.00040403"
                           y3="2.12677"
                           yFract="0.25198697"
                           z3="4.21533"
                           zFract="0.18970882"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.26285"
                           xFract="0.74204384"
                           y3="4.23532"
                           yFract="0.50181517"
                           z3="8.83797"
                           zFract="0.39774842"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.30647"
                           xFract="0.51024526"
                           y3="4.2197"
                           yFract="0.49996445"
                           z3="6.41086"
                           zFract="0.28851755"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.27335"
                           xFract="0.50632109"
                           y3="0.02582"
                           yFract="0.00305924"
                           z3="6.41225"
                           zFract="0.28858011"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.04142"
                           xFract="-0.00490758"
                           y3="4.25794"
                           yFract="0.50449526"
                           z3="6.24203"
                           zFract="0.28091944"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24273"
                           xFract="0.50269313"
                           y3="6.33453"
                           yFract="0.75053673"
                           z3="4.25156"
                           zFract="0.19133933"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01411"
                           xFract="-0.0016718"
                           y3="6.38937"
                           yFract="0.75703436"
                           z3="8.5568"
                           zFract="0.38509451"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1496"
                           xFract="0.25469194"
                           y3="4.23449"
                           yFract="0.50171682"
                           z3="4.24455"
                           zFract="0.19102385"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11255"
                           xFract="0.25030213"
                           y3="6.31815"
                           yFract="0.74859597"
                           z3="6.43055"
                           zFract="0.28940369"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2959"
                           xFract="0.50899289"
                           y3="2.1322"
                           yFract="0.25263033"
                           z3="8.54292"
                           zFract="0.38446985"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.26027"
                           xFract="0.2678045"
                           y3="4.22155"
                           yFract="0.50018365"
                           z3="8.56709"
                           zFract="0.38555761"/>
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                           id="a40"
                           x3="-0.02003"
                           xFract="-0.00237322"
                           y3="2.07215"
                           yFract="0.2455154"
                           z3="8.49405"
                           zFract="0.38227048"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12536"
                           xFract="0.25181991"
                           y3="2.13786"
                           yFract="0.25330095"
                           z3="6.39205"
                           zFract="0.28767102"/>
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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="-0.02008"
                           xFract="-0.00237915"
                           y3="2.08718"
                           yFract="0.24729621"
                           z3="6.37463"
                           zFract="0.28688704"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07243"
                           xFract="0.24554858"
                           y3="0.02571"
                           yFract="0.00304621"
                           z3="6.45113"
                           zFract="0.29032988"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00369313"
                           y3="0.02405"
                           yFract="0.00284953"
                           z3="4.23582"
                           zFract="0.19063096"/>
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                           xFract="-0.00925948"
                           y3="0.0032"
                           yFract="0.00037915"
                           z3="8.53969"
                           zFract="0.38432448"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24985308"
                           y3="2.10468"
                           yFract="0.24936967"
                           z3="4.23498"
                           zFract="0.19059316"/>
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                           xFract="0.24480924"
                           y3="2.13664"
                           yFract="0.2531564"
                           z3="8.67873"
                           zFract="0.39058191"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50156991"
                           y3="2.17039"
                           yFract="0.25715521"
                           z3="6.40702"
                           zFract="0.28834473"/>
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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="0.75257227"
                           y3="0.00261"
                           yFract="0.00030924"
                           z3="6.18673"
                           zFract="0.27843069"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49941469"
                           y3="0.01718"
                           yFract="0.00203555"
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                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a53" 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.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.06342"
                           xFract="-0.00751422"
                           y3="4.22563"
                           yFract="0.50066706"
                           z3="10.16539"
                           zFract="0.4574883"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33312"
                           xFract="0.75036967"
                           y3="2.12763"
                           yFract="0.25208886"
                           z3="6.39827"
                           zFract="0.28795095"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32838"
                           xFract="0.74980806"
                           y3="4.22804"
                           yFract="0.50095261"
                           z3="4.2054"
                           zFract="0.18926193"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32356"
                           xFract="0.74923697"
                           y3="0.00884"
                           yFract="0.00104739"
                           z3="4.21131"
                           zFract="0.1895279"/>
                     <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="4.23894"
                           xFract="0.50224408"
                           y3="2.1148"
                           yFract="0.25056872"
                           z3="4.21648"
                           zFract="0.18976058"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34033"
                           xFract="0.75122393"
                           y3="6.32703"
                           yFract="0.7496481"
                           z3="6.42221"
                           zFract="0.28902835"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00329"
                           xFract="0.00038981"
                           y3="6.34915"
                           yFract="0.75226896"
                           z3="4.20242"
                           zFract="0.18912781"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34581"
                           xFract="0.75187322"
                           y3="0.00181"
                           yFract="0.00021445"
                           z3="8.57324"
                           zFract="0.38583438"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14031"
                           xFract="0.25359123"
                           y3="-0.00381"
                           yFract="-0.00045142"
                           z3="4.23888"
                           zFract="0.19076868"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.30002"
                           xFract="0.50948104"
                           y3="6.33126"
                           yFract="0.75014929"
                           z3="8.50886"
                           zFract="0.38293699"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04598"
                           xFract="-0.00544787"
                           y3="-0.00838"
                           yFract="-0.00099289"
                           z3="6.34634"
                           zFract="0.28561386"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12338"
                           xFract="0.25158531"
                           y3="0.02848"
                           yFract="0.00337441"
                           z3="8.50503"
                           zFract="0.38276463"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00143"
                           xFract="-0.00016943"
                           y3="2.12703"
                           yFract="0.25201777"
                           z3="4.2141"
                           zFract="0.18965347"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.26169"
                           xFract="0.7419064"
                           y3="4.23529"
                           yFract="0.50181161"
                           z3="8.84076"
                           zFract="0.39787399"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.30833"
                           xFract="0.51046564"
                           y3="4.22005"
                           yFract="0.50000592"
                           z3="6.41399"
                           zFract="0.28865842"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.27396"
                           xFract="0.50639336"
                           y3="0.02579"
                           yFract="0.00305569"
                           z3="6.4172"
                           zFract="0.28880288"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03808"
                           xFract="-0.00451185"
                           y3="4.25875"
                           yFract="0.50459123"
                           z3="6.23999"
                           zFract="0.28082763"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24231"
                           xFract="0.50264336"
                           y3="6.33491"
                           yFract="0.75058175"
                           z3="4.25386"
                           zFract="0.19144284"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01328"
                           xFract="-0.00157346"
                           y3="6.38945"
                           yFract="0.75704384"
                           z3="8.55034"
                           zFract="0.38480378"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.15021"
                           xFract="0.25476422"
                           y3="4.23538"
                           yFract="0.50182227"
                           z3="4.24549"
                           zFract="0.19106616"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11466"
                           xFract="0.25055213"
                           y3="6.32072"
                           yFract="0.74890047"
                           z3="6.42966"
                           zFract="0.28936364"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.29937"
                           xFract="0.50940403"
                           y3="2.13596"
                           yFract="0.25307583"
                           z3="8.54687"
                           zFract="0.38464761"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.26123"
                           xFract="0.26791825"
                           y3="4.22029"
                           yFract="0.50003436"
                           z3="8.56373"
                           zFract="0.38540639"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02053"
                           xFract="-0.00243246"
                           y3="2.07506"
                           yFract="0.24586019"
                           z3="8.49037"
                           zFract="0.38210486"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12515"
                           xFract="0.25179502"
                           y3="2.13758"
                           yFract="0.25326777"
                           z3="6.39019"
                           zFract="0.28758731"/>
                     <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="-0.01927"
                           xFract="-0.00228318"
                           y3="2.08963"
                           yFract="0.24758649"
                           z3="6.36694"
                           zFract="0.28654095"/>
                     <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="2.07377"
                           xFract="0.24570735"
                           y3="0.02603"
                           yFract="0.00308412"
                           z3="6.44916"
                           zFract="0.29024122"/>
                     <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="0.0331"
                           xFract="0.0039218"
                           y3="0.02244"
                           yFract="0.00265877"
                           z3="4.23565"
                           zFract="0.19062331"/>
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                           id="a48"
                           x3="-0.07942"
                           xFract="-0.00940995"
                           y3="0.00588"
                           yFract="0.00069668"
                           z3="8.53076"
                           zFract="0.38392259"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24991706"
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                           yFract="0.24940403"
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                           zFract="0.19058416"/>
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                           yFract="0.2500"
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                           yFract="0.25760071"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
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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="-0.00758768"
                           y3="4.2257"
                           yFract="0.50067536"
                           z3="10.16536"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.33236"
                           xFract="0.75027962"
                           y3="2.12782"
                           yFract="0.25211137"
                           z3="6.39794"
                           zFract="0.28793609"/>
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                           x3="6.32842"
                           xFract="0.7498128"
                           y3="4.22779"
                           yFract="0.50092299"
                           z3="4.20492"
                           zFract="0.18924032"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74927962"
                           y3="0.00862"
                           yFract="0.00102133"
                           z3="4.2118"
                           zFract="0.18954995"/>
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                           id="a7"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23884"
                           xFract="0.50223223"
                           y3="2.11517"
                           yFract="0.25061256"
                           z3="4.21674"
                           zFract="0.18977228"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34038"
                           xFract="0.75122986"
                           y3="6.32685"
                           yFract="0.74962678"
                           z3="6.42237"
                           zFract="0.28903555"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00379"
                           xFract="0.00044905"
                           y3="6.34907"
                           yFract="0.75225948"
                           z3="4.20218"
                           zFract="0.18911701"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34722"
                           xFract="0.75204028"
                           y3="0.00186"
                           yFract="0.00022038"
                           z3="8.57309"
                           zFract="0.38582763"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14032"
                           xFract="0.25359242"
                           y3="-0.00363"
                           yFract="-0.00043009"
                           z3="4.23839"
                           zFract="0.19074662"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.29976"
                           xFract="0.50945024"
                           y3="6.33055"
                           yFract="0.75006517"
                           z3="8.5095"
                           zFract="0.3829658"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04621"
                           xFract="-0.00547512"
                           y3="-0.00844"
                           yFract="-0.0010"
                           z3="6.34564"
                           zFract="0.28558236"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12267"
                           xFract="0.25150118"
                           y3="0.0287"
                           yFract="0.00340047"
                           z3="8.50459"
                           zFract="0.38274482"/>
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                           id="a20"
                           x3="-0.00116"
                           xFract="-0.00013744"
                           y3="2.1270"
                           yFract="0.25201422"
                           z3="4.21344"
                           zFract="0.18962376"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.26138"
                           xFract="0.74186967"
                           y3="4.23557"
                           yFract="0.50184479"
                           z3="8.8413"
                           zFract="0.39789829"/>
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                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.30845"
                           xFract="0.51047986"
                           y3="4.22014"
                           yFract="0.50001659"
                           z3="6.41446"
                           zFract="0.28867957"/>
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                           id="a32"
                           x3="4.27411"
                           xFract="0.50641114"
                           y3="0.02588"
                           yFract="0.00306635"
                           z3="6.41694"
                           zFract="0.28879118"/>
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                           x3="-0.03782"
                           xFract="-0.00448104"
                           y3="4.25881"
                           yFract="0.50459834"
                           z3="6.23978"
                           zFract="0.28081818"/>
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                           xFract="0.50261967"
                           y3="6.33498"
                           yFract="0.75059005"
                           z3="4.2538"
                           zFract="0.19144014"/>
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                           xFract="-0.00155569"
                           y3="6.3895"
                           yFract="0.75704976"
                           z3="8.54968"
                           zFract="0.38477408"/>
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                           xFract="0.25474171"
                           y3="4.23556"
                           yFract="0.5018436"
                           z3="4.24579"
                           zFract="0.19107966"/>
                     <atom elementType="Zn"
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                           xFract="0.25054502"
                           y3="6.32068"
                           yFract="0.74889573"
                           z3="6.42942"
                           zFract="0.28935284"/>
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                           xFract="0.50935782"
                           y3="2.13697"
                           yFract="0.2531955"
                           z3="8.54746"
                           zFract="0.38467417"/>
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                           xFract="0.26797038"
                           y3="4.22014"
                           yFract="0.50001659"
                           z3="8.56379"
                           zFract="0.38540909"/>
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                           xFract="-0.00237915"
                           y3="2.07495"
                           yFract="0.24584716"
                           z3="8.48979"
                           zFract="0.38207876"/>
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                           x3="2.1253"
                           xFract="0.2518128"
                           y3="2.13801"
                           yFract="0.25331872"
                           z3="6.39057"
                           zFract="0.28760441"/>
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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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                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
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                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
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                     <bond atomRefs2="a28 a77" order="S"/>
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                     <bond atomRefs2="a31 a77" order="S"/>
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                     <bond atomRefs2="a31 a53" order="S"/>
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                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
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                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a53" 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.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.06657"
                           xFract="-0.00788744"
                           y3="4.22594"
                           yFract="0.50070379"
                           z3="10.16525"
                           zFract="0.457482"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32928"
                           xFract="0.74991469"
                           y3="2.12859"
                           yFract="0.25220261"
                           z3="6.3966"
                           zFract="0.28787579"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32859"
                           xFract="0.74983294"
                           y3="4.22679"
                           yFract="0.5008045"
                           z3="4.20297"
                           zFract="0.18915257"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32538"
                           xFract="0.74945261"
                           y3="0.00774"
                           yFract="0.00091706"
                           z3="4.21381"
                           zFract="0.18964041"/>
                     <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="4.23843"
                           xFract="0.50218365"
                           y3="2.11668"
                           yFract="0.25079147"
                           z3="4.21779"
                           zFract="0.18981953"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34054"
                           xFract="0.75124882"
                           y3="6.32614"
                           yFract="0.74954265"
                           z3="6.4230"
                           zFract="0.28906391"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00583"
                           xFract="0.00069076"
                           y3="6.34874"
                           yFract="0.75222038"
                           z3="4.20121"
                           zFract="0.18907336"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35295"
                           xFract="0.75271919"
                           y3="0.00206"
                           yFract="0.00024408"
                           z3="8.57247"
                           zFract="0.38579973"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14036"
                           xFract="0.25359716"
                           y3="-0.00292"
                           yFract="-0.00034597"
                           z3="4.23638"
                           zFract="0.19065617"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.29871"
                           xFract="0.50932583"
                           y3="6.32768"
                           yFract="0.74972512"
                           z3="8.5121"
                           zFract="0.38308281"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04712"
                           xFract="-0.00558294"
                           y3="-0.00869"
                           yFract="-0.00102962"
                           z3="6.3428"
                           zFract="0.28545455"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11981"
                           xFract="0.25116232"
                           y3="0.02962"
                           yFract="0.00350948"
                           z3="8.50278"
                           zFract="0.38266337"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00005"
                           xFract="-0.00000592"
                           y3="2.12685"
                           yFract="0.25199645"
                           z3="4.21077"
                           zFract="0.1895036"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.26011"
                           xFract="0.74171919"
                           y3="4.2367"
                           yFract="0.50197867"
                           z3="8.84349"
                           zFract="0.39799685"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.3089"
                           xFract="0.51053318"
                           y3="4.22053"
                           yFract="0.5000628"
                           z3="6.41635"
                           zFract="0.28876463"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.27471"
                           xFract="0.50648223"
                           y3="0.02622"
                           yFract="0.00310664"
                           z3="6.41587"
                           zFract="0.28874302"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03677"
                           xFract="-0.00435664"
                           y3="4.25905"
                           yFract="0.50462678"
                           z3="6.23893"
                           zFract="0.28077993"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24129"
                           xFract="0.50252251"
                           y3="6.33525"
                           yFract="0.75062204"
                           z3="4.25354"
                           zFract="0.19142844"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.0125"
                           xFract="-0.00148104"
                           y3="6.38972"
                           yFract="0.75707583"
                           z3="8.54701"
                           zFract="0.38465392"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14926"
                           xFract="0.25465166"
                           y3="4.23627"
                           yFract="0.50192773"
                           z3="4.24701"
                           zFract="0.19113456"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11436"
                           xFract="0.25051659"
                           y3="6.32051"
                           yFract="0.74887559"
                           z3="6.42842"
                           zFract="0.28930783"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.29739"
                           xFract="0.50916943"
                           y3="2.14104"
                           yFract="0.25367773"
                           z3="8.54986"
                           zFract="0.38478218"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.26346"
                           xFract="0.26818246"
                           y3="4.21952"
                           yFract="0.49994313"
                           z3="8.56402"
                           zFract="0.38541944"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01824"
                           xFract="-0.00216114"
                           y3="2.0745"
                           yFract="0.24579384"
                           z3="8.48742"
                           zFract="0.3819721"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12587"
                           xFract="0.25188033"
                           y3="2.13978"
                           yFract="0.25352844"
                           z3="6.39208"
                           zFract="0.28767237"/>
                     <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="-0.0184"
                           xFract="-0.00218009"
                           y3="2.08949"
                           yFract="0.24756991"
                           z3="6.3642"
                           zFract="0.28641764"/>
                     <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="2.07646"
                           xFract="0.24602607"
                           y3="0.02686"
                           yFract="0.00318246"
                           z3="6.44548"
                           zFract="0.29007561"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00412085"
                           y3="0.02207"
                           yFract="0.00261493"
                           z3="4.23405"
                           zFract="0.19055131"/>
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                           xFract="-0.00926422"
                           y3="0.00502"
                           yFract="0.00059479"
                           z3="8.5261"
                           zFract="0.38371287"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25038981"
                           y3="2.10381"
                           yFract="0.24926659"
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                           zFract="0.19055041"/>
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                           xFract="0.24422038"
                           y3="2.13696"
                           yFract="0.25319431"
                           z3="8.67378"
                           zFract="0.39035914"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50147393"
                           y3="2.17327"
                           yFract="0.25749645"
                           z3="6.40926"
                           zFract="0.28844554"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7522654"
                           y3="0.00283"
                           yFract="0.00033531"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.4991718"
                           y3="0.0175"
                           yFract="0.00207346"
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                           zFract="0.19450045"/>
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                           xFract="0.50922986"
                           y3="0.00838"
                           yFract="0.00099289"
                           z3="8.57044"
                           zFract="0.38570837"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32988"
                           xFract="0.74998578"
                           y3="2.10508"
                           yFract="0.24941706"
                           z3="4.22558"
                           zFract="0.19017012"/>
                     <atom elementType="O"
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                           x3="6.36773"
                           xFract="0.75447038"
                           y3="1.94629"
                           yFract="0.23060308"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a53" 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.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.06993"
                           xFract="-0.00828555"
                           y3="4.22652"
                           yFract="0.50077251"
                           z3="10.16254"
                           zFract="0.45736004"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32696"
                           xFract="0.74963981"
                           y3="2.12975"
                           yFract="0.25234005"
                           z3="6.39619"
                           zFract="0.28785734"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32884"
                           xFract="0.74986256"
                           y3="4.22652"
                           yFract="0.50077251"
                           z3="4.20009"
                           zFract="0.18902295"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32604"
                           xFract="0.74953081"
                           y3="0.00694"
                           yFract="0.00082227"
                           z3="4.21407"
                           zFract="0.18965212"/>
                     <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="4.23833"
                           xFract="0.5021718"
                           y3="2.11725"
                           yFract="0.250859"
                           z3="4.21817"
                           zFract="0.18983663"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33867"
                           xFract="0.75102725"
                           y3="6.32468"
                           yFract="0.74936967"
                           z3="6.42333"
                           zFract="0.28907876"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00593"
                           xFract="0.00070261"
                           y3="6.34893"
                           yFract="0.75224289"
                           z3="4.19945"
                           zFract="0.18899415"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35002"
                           xFract="0.75237204"
                           y3="0.00341"
                           yFract="0.00040403"
                           z3="8.57071"
                           zFract="0.38572052"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14166"
                           xFract="0.25375118"
                           y3="-0.0018"
                           yFract="-0.00021327"
                           z3="4.23462"
                           zFract="0.19057696"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2963"
                           xFract="0.50904028"
                           y3="6.32865"
                           yFract="0.74984005"
                           z3="8.51332"
                           zFract="0.38313771"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04704"
                           xFract="-0.00557346"
                           y3="-0.00793"
                           yFract="-0.00093957"
                           z3="6.33798"
                           zFract="0.28523762"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11937"
                           xFract="0.25111019"
                           y3="0.0293"
                           yFract="0.00347156"
                           z3="8.49825"
                           zFract="0.3824595"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00093"
                           xFract="0.00011019"
                           y3="2.12673"
                           yFract="0.25198223"
                           z3="4.2085"
                           zFract="0.18940144"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.2583"
                           xFract="0.74150474"
                           y3="4.23803"
                           yFract="0.50213626"
                           z3="8.8470"
                           zFract="0.39815482"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.31019"
                           xFract="0.51068602"
                           y3="4.22133"
                           yFract="0.50015758"
                           z3="6.41698"
                           zFract="0.28879298"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.27394"
                           xFract="0.506391"
                           y3="0.02596"
                           yFract="0.00307583"
                           z3="6.41534"
                           zFract="0.28871917"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.03773"
                           xFract="-0.00447038"
                           y3="4.25852"
                           yFract="0.50456398"
                           z3="6.23723"
                           zFract="0.28070342"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24129"
                           xFract="0.50252251"
                           y3="6.33533"
                           yFract="0.75063152"
                           z3="4.25324"
                           zFract="0.19141494"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01227"
                           xFract="-0.00145379"
                           y3="6.38792"
                           yFract="0.75686256"
                           z3="8.54367"
                           zFract="0.3845036"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1497"
                           xFract="0.25470379"
                           y3="4.23625"
                           yFract="0.50192536"
                           z3="4.2476"
                           zFract="0.19116112"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11525"
                           xFract="0.25062204"
                           y3="6.32174"
                           yFract="0.74902133"
                           z3="6.42782"
                           zFract="0.28928083"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.29599"
                           xFract="0.50900355"
                           y3="2.14167"
                           yFract="0.25375237"
                           z3="8.55196"
                           zFract="0.38487669"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.26378"
                           xFract="0.26822038"
                           y3="4.22052"
                           yFract="0.50006161"
                           z3="8.56572"
                           zFract="0.38549595"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01937"
                           xFract="-0.00229502"
                           y3="2.0750"
                           yFract="0.24585308"
                           z3="8.4835"
                           zFract="0.38179568"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12692"
                           xFract="0.25200474"
                           y3="2.13982"
                           yFract="0.25353318"
                           z3="6.39287"
                           zFract="0.28770792"/>
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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="-0.01825"
                           xFract="-0.00216232"
                           y3="2.08946"
                           yFract="0.24756635"
                           z3="6.36196"
                           zFract="0.28631683"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07795"
                           xFract="0.24620261"
                           y3="0.02808"
                           yFract="0.00332701"
                           z3="6.44139"
                           zFract="0.28989154"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00429502"
                           y3="0.0227"
                           yFract="0.00268957"
                           z3="4.23174"
                           zFract="0.19044734"/>
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                           xFract="-0.00879621"
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                           yFract="0.00045261"
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                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.82">
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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="-0.00836256"
                           y3="4.2266"
                           yFract="0.50078199"
                           z3="10.16359"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.32669"
                           xFract="0.74960782"
                           y3="2.12997"
                           yFract="0.25236611"
                           z3="6.39609"
                           zFract="0.28785284"/>
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                           x3="6.32892"
                           xFract="0.74987204"
                           y3="4.22659"
                           yFract="0.50078081"
                           z3="4.19949"
                           zFract="0.18899595"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74953199"
                           y3="0.00693"
                           yFract="0.00082109"
                           z3="4.21385"
                           zFract="0.18964221"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23841"
                           xFract="0.50218128"
                           y3="2.11724"
                           yFract="0.25085782"
                           z3="4.21807"
                           zFract="0.18983213"/>
                     <atom elementType="Ni"
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                           x3="6.3383"
                           xFract="0.75098341"
                           y3="6.3244"
                           yFract="0.74933649"
                           z3="6.42329"
                           zFract="0.28907696"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0057"
                           xFract="0.00067536"
                           y3="6.34903"
                           yFract="0.75225474"
                           z3="4.19912"
                           zFract="0.1889793"/>
                     <atom elementType="Ni"
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                           x3="6.34935"
                           xFract="0.75229265"
                           y3="0.00341"
                           yFract="0.00040403"
                           z3="8.5700"
                           zFract="0.38568857"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14208"
                           xFract="0.25380095"
                           y3="-0.00158"
                           yFract="-0.0001872"
                           z3="4.23424"
                           zFract="0.19055986"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2959"
                           xFract="0.50899289"
                           y3="6.32914"
                           yFract="0.7498981"
                           z3="8.51345"
                           zFract="0.38314356"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04691"
                           xFract="-0.00555806"
                           y3="-0.00773"
                           yFract="-0.00091588"
                           z3="6.33692"
                           zFract="0.28518992"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11929"
                           xFract="0.25110071"
                           y3="0.02921"
                           yFract="0.0034609"
                           z3="8.49709"
                           zFract="0.38240729"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00103"
                           xFract="0.00012204"
                           y3="2.1268"
                           yFract="0.25199052"
                           z3="4.20815"
                           zFract="0.18938569"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.25773"
                           xFract="0.7414372"
                           y3="4.23836"
                           yFract="0.50217536"
                           z3="8.84804"
                           zFract="0.39820162"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="4.31061"
                           xFract="0.51073578"
                           y3="4.22143"
                           yFract="0.50016943"
                           z3="6.41696"
                           zFract="0.28879208"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2738"
                           xFract="0.50637441"
                           y3="0.02591"
                           yFract="0.00306991"
                           z3="6.4150"
                           zFract="0.28870387"/>
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                           xFract="-0.00445261"
                           y3="4.25838"
                           yFract="0.50454739"
                           z3="6.23672"
                           zFract="0.28068047"/>
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                           xFract="0.50253199"
                           y3="6.33523"
                           yFract="0.75061967"
                           z3="4.25311"
                           zFract="0.19140909"/>
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                           xFract="-0.00146682"
                           y3="6.38753"
                           yFract="0.75681635"
                           z3="8.54277"
                           zFract="0.3844631"/>
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                           xFract="0.25473341"
                           y3="4.23619"
                           yFract="0.50191825"
                           z3="4.24767"
                           zFract="0.19116427"/>
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                           xFract="0.25063981"
                           y3="6.3220"
                           yFract="0.74905213"
                           z3="6.42763"
                           zFract="0.28927228"/>
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                           xFract="0.50897393"
                           y3="2.14171"
                           yFract="0.25375711"
                           z3="8.55235"
                           zFract="0.38489424"/>
                     <atom elementType="Zn"
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                           xFract="0.26821919"
                           y3="4.22081"
                           yFract="0.50009597"
                           z3="8.56616"
                           zFract="0.38551575"/>
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                           xFract="-0.00235782"
                           y3="2.07505"
                           yFract="0.245859"
                           z3="8.48249"
                           zFract="0.38175023"/>
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                           x3="2.12709"
                           xFract="0.25202488"
                           y3="2.13983"
                           yFract="0.25353436"
                           z3="6.39292"
                           zFract="0.28771017"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00216469"
                           y3="2.08962"
                           yFract="0.24758531"
                           z3="6.36138"
                           zFract="0.28629073"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24623578"
                           y3="0.02828"
                           yFract="0.00335071"
                           z3="6.44045"
                           zFract="0.28984923"/>
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                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.70537133</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.70062876</array>
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                            size="1"
                            units="nonsi:electronvolt">-426.70300005</array>
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                            dictRef="v:efermi"
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                            units="nonsi:electronvolt">0.6181</array>
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                            units="nonsi:electronvolt">0.4543952E-03</array>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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         </module>
      </module>
   </module>
</module>
